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Soon Young Shin - One of the best experts on this subject based on the ideXlab platform.
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a synthetic Chalcone Derivative 2 hydroxy 3 5 5 trimethoxyChalcone dk 139 triggers reactive oxygen species induced apoptosis independently of p53 in a549 lung cancer cells
Chemico-Biological Interactions, 2019Co-Authors: Hana Gil, Dongsoo Koh, Yoongho Lim, Young Han Lee, Euitaek Jung, Soon Young ShinAbstract:Abstract 2-Hydroxy-3′,5,5′-trimethoxyChalcone (named DK-139) is a synthetic Chalcone Derivative that has anti-inflammatory, anti-tumor, and endoplasmic reticulum-mediated apoptosis activities. However, the mode of action of DK-139 on reactive oxygen species (ROS)-induced apoptosis remains unknown. In this study, we found that DK-139 activated DNA damage responses, as was revealed by the accumulation of the tumor suppressor p53 and the phosphorylation of histone H2AX at Ser139 (called γ-H2AX), which are hallmarks of DNA damage responses. The occurrence of DK-139-induced DNA damage was confirmed through single-cell gel electrophoresis (comet tail assay). Interestingly, using p53-null HCT116 cells revealed that p53 was not involved in DK-139-induced apoptosis. Instead, we found that DK-139 increased the production of ROS, which led to the processing of caspase-2, BH3 interacting-domain death agonist (BID), caspase-9, and caspase-7. Pretreatment with the ROS scavenger N-acetyl cysteine reduced the frequency of DK-139-induced γ-H2AX formation, demonstrating that DK-139 triggered DNA damage through ROS production. In addition, NAC pretreatment prevented DK-139-induced processing of caspase-2, BID, caspase-9, caspase-7, and poly(ADP-ribose) polymerase. These results suggest that DK-139 triggers apoptosis through ROS-mediated DNA damage and activation of the caspase-2 cascade in A549 human lung cancer cells.
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the synthetic Chalcone Derivative 2 hydroxy 3 5 5 trimethoxyChalcone induces unfolded protein response mediated apoptosis in a549 lung cancer cells
Bioorganic & Medicinal Chemistry Letters, 2018Co-Authors: Hana Gil, Dongsoo Koh, Yoongho Lim, Young Han Lee, Soon Young ShinAbstract:Abstract The synthetic Chalcone Derivative 2-hydroxy-3′,5,5′-trimenthoxyoChalcone (named DK-139) exhibits anti-inflammatory and anti-tumor invasion properties. However, effects of DK-139 on tumor cell growth remain unknown. In the present study, we evaluated the inhibitory activity of DK-139 against human lung cancer cells. Treatment with DK-139 inhibited clonogenicity in various lung cancers and stimulated the caspase cascade, leading to the apoptosis of A549 lung cancer cells. To investigate the mode of action of DK-139-induced apoptosis, we analyzed the effect of DK-139 on the endoplasmic reticulum (ER) stress response. DK-139 increased expression of ER stress sensors, including p-PERK, GRP78/BiP, and IRE1α. IRE1α-regulated XBP-1 mRNA splicing and PERK-induced ATF4 expression was also upregulated following DK-139 treatment. In addition, expression levels of the pro-apoptotic transcription factor CHOP and its downstream target Bim, which is involved in mitochondria-mediated apoptosis, were increased by DK-139 treatment. These results suggest that DK-139 triggers caspase-mediated apoptosis via the ER stress-activated unfolded protein response (UPR) pathway. We propose that the synthetic Chalcone Derivative DK-139 may be used as a potential agent for the prevention and/or treatment of human lung cancer.
P S Patil - One of the best experts on this subject based on the ideXlab platform.
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novel nitro based Chalcone Derivative single crystals characterization on structural linear optical thermal and third order nonlinear optical properties
Applied Physics A, 2020Co-Authors: Shobha R Prabhu, A Jayarama, Shivaraj R Maidur, V Upadhyaya, Vinay Parol, P S PatilAbstract:Crystals of “(2E)-1-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one” (NPTMP) are grown by slow solvent evaporation technique. The compound purity and presence of functional group elements in the material were identified from the spectroscopic techniques (FT-IR and ˡH-NMR). The single-phase formation in the bulk powder crystalline sample has been confirmed from powder XRD analysis. The intermolecular interaction and structure-related parameters were obtained and analyzed by utilizing single-crystal XRD data. Using single-crystal XRD data (CIF file), display of the intermolecular interactions and contribution of H···H and H···O/O···H interaction have been obtained. The molecule is mapped over dnorm, de, di, curvedness, shape index, and electrostatic potential by generating the Hirshfeld’s surface of NPTMP molecule. The linear optical absorbance and optical bandgap of the material have been confirmed by UV–VIS–NIR spectroscopic technique. The thermal stability of the crystal NPTMP is obtained from TGA/DTA/DSC techniques. The surface morphology of the crystal is collected from scanning electron microscopy (SEM) and the electronic contribution of hyperpolarizability parameters is obtained from MOPAC 2016 software. The third-order nonlinear optical properties were studied by the Z-scan technique using CW DPSS laser operating at 532 nm wavelength. The molecule exhibits a comparatively moderate optical limiting response due to reverse saturable absorption (RSA).
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vibrational spectroscopic characterization electronic absorption optical nonlinearity computation and terahertz investigation of 2e 3 4 ethoxyphenyl 1 3 bromophenyl prop 2 en 1 one for nlo device fabrication
Journal of Molecular Structure, 2019Co-Authors: Pratibha Singh, P S Patil, Amit Kumar, Archana Gupta, S S Prabhu, C S GardeAbstract:Abstract The present study spotlights the key structure-property features of a Chalcone Derivative (2E) 3-(4-ethoxyphenyl)-1-(3-bromophenyl) prop-2-en-1-one (E3BC) for future applications in nonlinear optical devices through dual approach involving experimental and theoretical techniques. The sample has been characterized by 1H NMR, FT-IR, FT-Raman and terahertz spectroscopies. The experimental results are supported by computational studies using density functional theory. To analyse the 1H NMR spectra, theoretical calculations on chemical shifts were done by GIAO method. Complete vibrational assignments of the vibrational modes have been made on the basis of the potential energy distribution in terms of internal coordinates. The low frequency vibrational modes between 0.2 and 1.8 THz were examined via terahertz time domain spectroscopy. The UV–vis spectrum was recorded in methanol solution. The energies, absorption wavelengths and oscillator strengths of electronic singlet-singlet transitions were determined by time dependent density functional theory. The calculated HOMO-LUMO energy gap is small which reveals that the charge transfer takes place within the molecule and it can be exploited for the nonlinear optical applications. Information about the charge density distribution and the sites of chemical reactivity of the molecule has been obtained by mapping electron density with molecular electrostatic potential. The MEP surface around the bromine atom exhibited the dual nature. Along the C-Br axis the positive electrostatic potential (the σ-hole) is present while the remainder of the surface is negative. Hence bromine atom can interact electrostatically with both nucleophiles and electrophiles. For other atoms no atom-specific effects are found. The stability of the molecule arising from hyper conjugative interactions and charge delocalization has been interpreted using natural bond orbital analysis. The study indicates that the intramolecular charge transfer (n → σ∗, n → π∗ and π → π∗) can induce nonlinearity in the molecule and validates E3BC's candidature to be used as a nonlinear optical active material. In order to understand the nonlinear optical activity of the molecule the calculations of electronic dipole moment, polarizability, anisotropy of polarizability as well as first and second hyperpolarizabilities are performed using finite field approach implemented in the DFT method. The findings suggested that the first order hyperpolarizability of titled molecule is 139 times greater than the value of urea. The high value of first order hyperpolarizability shows that E3BC can be a potential candidate in the nonlinear optical applications. The vibrational contribution to the above properties has also been computed using the self-consistent field wave functions within the double harmonic oscillator approximation.
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crystal structure spectroscopic analyses linear and third order nonlinear optical properties of anthracene based Chalcone Derivative for visible laser protection
Applied Physics B, 2019Co-Authors: P S Patil, Shivaraj R Maidur, Ching Kheng Quah, Tze Shyang Chia, Jitendra R Jahagirdar, Mohd ShkirAbstract:Chalcone Derivatives have fascinated the growing attention due to their nonlinear optical (NLO) and optical limiting (OL) properties. In the present study, a simple anthracene-based Chalcone, (E)-1-(9-anthryl)-3-(4-nitrophenyl)prop-2-en-1-one (abbreviated as N-ANC), was synthesized as a new NLO material. Single-crystal X-ray diffraction, TGA/DTA, NMR (1H & 13C), FT-IR and UV–Vis–NIR spectroscopies, and DFT studies were performed. The intermolecular interactions were described by Hirshfeld surface analysis (HSA). In addition, static dipole moment (µ), and polarizability (α) were also computed by DFT calculations. Experimentally, the third-order NLO properties of N-ANC were investigated in solutions for two concentrations (1 and 5 mM) by Z-scan technique. Closed aperture Z-scan reveals that N-ANC possesses negative type of nonlinearity (self defocusing) with nonlinear refractive index n2 ~ 10−8 cm2W−1. In open aperture Z-scan, N-ANC exhibits strong two-photon absorption (TPA) with TPA coefficient β ~ 10−5 cmW−1. The evaluated one-photon and two-photon figures of merit of N-ANC satisfy the conditions for all-optical switching applications. Moreover, optical limiting nature based on TPA was performed and limiting threshold was evaluated. The results show that N-ANC exhibits good limiting characteristics because of its strong reverse saturable absorption (RSA) response, and thus, it is a promising material for NLO devices.
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crystal growth and characterization of second and third order nonlinear optical Chalcone Derivative 2e 3 5 bromo 2 thienyl 1 4 nitro phenyl prop 2 en 1 one
Journal of Applied Crystallography, 2018Co-Authors: P S Patil, Mohd Shkir, S Alfaify, V Ganesh, S R Maidur, K N Krishnakanth, S V RaoAbstract:Experimental and computational studies of linear and nonlinear optical (NLO) properties of (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one (5B2SNC) single crystals are reported. Good-quality and large-sized single crystals of 5B2SNC were successfully grown and characterized by powder X-ray diffraction and high-resolution X-ray diffractometry techniques. 5B2SNC was found to crystallize in the monoclinic noncentrosymmetric space group Cc and possesses moderately good crystalline perfection. The linear optical properties were investigated using the absorption spectrum, which reveals a direct optical band gap of 3.1 eV. The thermal stability was studied with thermogravimetric analysis/differential thermal analysis. The powder second harmonic generation efficiency was evaluated by the Kurtz and Perry method, and 5B2SNC was found to be 26 times more efficient than urea standard. Third-order NLO properties were studied by the z-scan technique with a femtosecond laser. The second hyperpolarizability was obtained to be ∼1.45 × 10−31 e.s.u. The molecule reveals a strong reverse saturation absorption and negative nonlinear refraction. The molecule exhibited good optical limiting properties, and its limiting threshold was measured to be ∼3.2 mJ cm−2. In addition, static electric dipole moments, linear polarizabilities, and first- and second-order hyperpolarizabilities were calculated by density functional theory (DFT). Highest occupied molecular orbital/lowest unoccupied molecular orbital band gaps were also evaluated by DFT calculations. The experimental and theoretical results showed that 5B2SNC exhibits excellent second- and third-order nonlinear optical properties.
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molecular structure spectroscopic ft ir ft raman uv nmr and thz investigation and hyperpolarizability studies of 3 2 chloro 6 fluorophenyl 1 2 thienyl prop 2 en 1 one
Journal of Molecular Structure, 2017Co-Authors: P S Patil, Rajesh Kumar, Amit Kumar, Vipin Deval, Archana Gupta, Poonam Tandon, Prathmesh Deshmukh, Deepika ChaturvediAbstract:In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of the Chalcone Derivative 3-(2-Chloro-6-fluoropheny1)-1-(2-thienyl) prop-2-en-1-one (2C6F2SC) is reported. Initial geometry generated from single crystal X-ray diffraction parameters was minimized at DFT level employing B3LYP/6-311++G (d,p) without any constraint to the potential energy surface. The molecule has been characterized using various experimental techniques FT-IR, FT-Raman, UV-Vis, H-1 NMR, TD-THz and the spectroscopic data have been analyzed theoretically by Density Functional Theory (DFT) method. Harmonic vibrational frequencies were calculated theoretically using the optimized ground state geometry and the spectra were interpreted by means of potential energy distribution. Time Dependent Density Functional Theory (TD-DFT) has been used to calculate energies, absorption wavelengths, oscillator strengths of electronic singlet-singlet transitions. The calculated energy and oscillator strength complement with the experimental findings. The HOMO-LUMO energy gap explains the charge interaction taking place within the molecule. Good correlations between the experimental H-1 NMR chemical shifts and calculated GIAO shielding tensors were found. Stability of the molecule, hyperconjugative interactions and charge delocalization has been analyzed by natural bond orbital (NBO) analysis. The first order hyperpolarizability (beta) of this molecular system and related properties (mu, and Delta alpha) have been calculated using the finite-field approach. (C) 2016 Elsevier B.V. All rights reserved.
S V Rao - One of the best experts on this subject based on the ideXlab platform.
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crystal growth and characterization of second and third order nonlinear optical Chalcone Derivative 2e 3 5 bromo 2 thienyl 1 4 nitro phenyl prop 2 en 1 one
Journal of Applied Crystallography, 2018Co-Authors: P S Patil, Mohd Shkir, S Alfaify, V Ganesh, S R Maidur, K N Krishnakanth, S V RaoAbstract:Experimental and computational studies of linear and nonlinear optical (NLO) properties of (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one (5B2SNC) single crystals are reported. Good-quality and large-sized single crystals of 5B2SNC were successfully grown and characterized by powder X-ray diffraction and high-resolution X-ray diffractometry techniques. 5B2SNC was found to crystallize in the monoclinic noncentrosymmetric space group Cc and possesses moderately good crystalline perfection. The linear optical properties were investigated using the absorption spectrum, which reveals a direct optical band gap of 3.1 eV. The thermal stability was studied with thermogravimetric analysis/differential thermal analysis. The powder second harmonic generation efficiency was evaluated by the Kurtz and Perry method, and 5B2SNC was found to be 26 times more efficient than urea standard. Third-order NLO properties were studied by the z-scan technique with a femtosecond laser. The second hyperpolarizability was obtained to be ∼1.45 × 10−31 e.s.u. The molecule reveals a strong reverse saturation absorption and negative nonlinear refraction. The molecule exhibited good optical limiting properties, and its limiting threshold was measured to be ∼3.2 mJ cm−2. In addition, static electric dipole moments, linear polarizabilities, and first- and second-order hyperpolarizabilities were calculated by density functional theory (DFT). Highest occupied molecular orbital/lowest unoccupied molecular orbital band gaps were also evaluated by DFT calculations. The experimental and theoretical results showed that 5B2SNC exhibits excellent second- and third-order nonlinear optical properties.
Hana Gil - One of the best experts on this subject based on the ideXlab platform.
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a synthetic Chalcone Derivative 2 hydroxy 3 5 5 trimethoxyChalcone dk 139 triggers reactive oxygen species induced apoptosis independently of p53 in a549 lung cancer cells
Chemico-Biological Interactions, 2019Co-Authors: Hana Gil, Dongsoo Koh, Yoongho Lim, Young Han Lee, Euitaek Jung, Soon Young ShinAbstract:Abstract 2-Hydroxy-3′,5,5′-trimethoxyChalcone (named DK-139) is a synthetic Chalcone Derivative that has anti-inflammatory, anti-tumor, and endoplasmic reticulum-mediated apoptosis activities. However, the mode of action of DK-139 on reactive oxygen species (ROS)-induced apoptosis remains unknown. In this study, we found that DK-139 activated DNA damage responses, as was revealed by the accumulation of the tumor suppressor p53 and the phosphorylation of histone H2AX at Ser139 (called γ-H2AX), which are hallmarks of DNA damage responses. The occurrence of DK-139-induced DNA damage was confirmed through single-cell gel electrophoresis (comet tail assay). Interestingly, using p53-null HCT116 cells revealed that p53 was not involved in DK-139-induced apoptosis. Instead, we found that DK-139 increased the production of ROS, which led to the processing of caspase-2, BH3 interacting-domain death agonist (BID), caspase-9, and caspase-7. Pretreatment with the ROS scavenger N-acetyl cysteine reduced the frequency of DK-139-induced γ-H2AX formation, demonstrating that DK-139 triggered DNA damage through ROS production. In addition, NAC pretreatment prevented DK-139-induced processing of caspase-2, BID, caspase-9, caspase-7, and poly(ADP-ribose) polymerase. These results suggest that DK-139 triggers apoptosis through ROS-mediated DNA damage and activation of the caspase-2 cascade in A549 human lung cancer cells.
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the synthetic Chalcone Derivative 2 hydroxy 3 5 5 trimethoxyChalcone induces unfolded protein response mediated apoptosis in a549 lung cancer cells
Bioorganic & Medicinal Chemistry Letters, 2018Co-Authors: Hana Gil, Dongsoo Koh, Yoongho Lim, Young Han Lee, Soon Young ShinAbstract:Abstract The synthetic Chalcone Derivative 2-hydroxy-3′,5,5′-trimenthoxyoChalcone (named DK-139) exhibits anti-inflammatory and anti-tumor invasion properties. However, effects of DK-139 on tumor cell growth remain unknown. In the present study, we evaluated the inhibitory activity of DK-139 against human lung cancer cells. Treatment with DK-139 inhibited clonogenicity in various lung cancers and stimulated the caspase cascade, leading to the apoptosis of A549 lung cancer cells. To investigate the mode of action of DK-139-induced apoptosis, we analyzed the effect of DK-139 on the endoplasmic reticulum (ER) stress response. DK-139 increased expression of ER stress sensors, including p-PERK, GRP78/BiP, and IRE1α. IRE1α-regulated XBP-1 mRNA splicing and PERK-induced ATF4 expression was also upregulated following DK-139 treatment. In addition, expression levels of the pro-apoptotic transcription factor CHOP and its downstream target Bim, which is involved in mitochondria-mediated apoptosis, were increased by DK-139 treatment. These results suggest that DK-139 triggers caspase-mediated apoptosis via the ER stress-activated unfolded protein response (UPR) pathway. We propose that the synthetic Chalcone Derivative DK-139 may be used as a potential agent for the prevention and/or treatment of human lung cancer.
Amit Kumar - One of the best experts on this subject based on the ideXlab platform.
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vibrational spectroscopic characterization electronic absorption optical nonlinearity computation and terahertz investigation of 2e 3 4 ethoxyphenyl 1 3 bromophenyl prop 2 en 1 one for nlo device fabrication
Journal of Molecular Structure, 2019Co-Authors: Pratibha Singh, P S Patil, Amit Kumar, Archana Gupta, S S Prabhu, C S GardeAbstract:Abstract The present study spotlights the key structure-property features of a Chalcone Derivative (2E) 3-(4-ethoxyphenyl)-1-(3-bromophenyl) prop-2-en-1-one (E3BC) for future applications in nonlinear optical devices through dual approach involving experimental and theoretical techniques. The sample has been characterized by 1H NMR, FT-IR, FT-Raman and terahertz spectroscopies. The experimental results are supported by computational studies using density functional theory. To analyse the 1H NMR spectra, theoretical calculations on chemical shifts were done by GIAO method. Complete vibrational assignments of the vibrational modes have been made on the basis of the potential energy distribution in terms of internal coordinates. The low frequency vibrational modes between 0.2 and 1.8 THz were examined via terahertz time domain spectroscopy. The UV–vis spectrum was recorded in methanol solution. The energies, absorption wavelengths and oscillator strengths of electronic singlet-singlet transitions were determined by time dependent density functional theory. The calculated HOMO-LUMO energy gap is small which reveals that the charge transfer takes place within the molecule and it can be exploited for the nonlinear optical applications. Information about the charge density distribution and the sites of chemical reactivity of the molecule has been obtained by mapping electron density with molecular electrostatic potential. The MEP surface around the bromine atom exhibited the dual nature. Along the C-Br axis the positive electrostatic potential (the σ-hole) is present while the remainder of the surface is negative. Hence bromine atom can interact electrostatically with both nucleophiles and electrophiles. For other atoms no atom-specific effects are found. The stability of the molecule arising from hyper conjugative interactions and charge delocalization has been interpreted using natural bond orbital analysis. The study indicates that the intramolecular charge transfer (n → σ∗, n → π∗ and π → π∗) can induce nonlinearity in the molecule and validates E3BC's candidature to be used as a nonlinear optical active material. In order to understand the nonlinear optical activity of the molecule the calculations of electronic dipole moment, polarizability, anisotropy of polarizability as well as first and second hyperpolarizabilities are performed using finite field approach implemented in the DFT method. The findings suggested that the first order hyperpolarizability of titled molecule is 139 times greater than the value of urea. The high value of first order hyperpolarizability shows that E3BC can be a potential candidate in the nonlinear optical applications. The vibrational contribution to the above properties has also been computed using the self-consistent field wave functions within the double harmonic oscillator approximation.
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molecular structure spectroscopic ft ir ft raman uv nmr and thz investigation and hyperpolarizability studies of 3 2 chloro 6 fluorophenyl 1 2 thienyl prop 2 en 1 one
Journal of Molecular Structure, 2017Co-Authors: P S Patil, Rajesh Kumar, Amit Kumar, Vipin Deval, Archana Gupta, Poonam Tandon, Prathmesh Deshmukh, Deepika ChaturvediAbstract:In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of the Chalcone Derivative 3-(2-Chloro-6-fluoropheny1)-1-(2-thienyl) prop-2-en-1-one (2C6F2SC) is reported. Initial geometry generated from single crystal X-ray diffraction parameters was minimized at DFT level employing B3LYP/6-311++G (d,p) without any constraint to the potential energy surface. The molecule has been characterized using various experimental techniques FT-IR, FT-Raman, UV-Vis, H-1 NMR, TD-THz and the spectroscopic data have been analyzed theoretically by Density Functional Theory (DFT) method. Harmonic vibrational frequencies were calculated theoretically using the optimized ground state geometry and the spectra were interpreted by means of potential energy distribution. Time Dependent Density Functional Theory (TD-DFT) has been used to calculate energies, absorption wavelengths, oscillator strengths of electronic singlet-singlet transitions. The calculated energy and oscillator strength complement with the experimental findings. The HOMO-LUMO energy gap explains the charge interaction taking place within the molecule. Good correlations between the experimental H-1 NMR chemical shifts and calculated GIAO shielding tensors were found. Stability of the molecule, hyperconjugative interactions and charge delocalization has been analyzed by natural bond orbital (NBO) analysis. The first order hyperpolarizability (beta) of this molecular system and related properties (mu, and Delta alpha) have been calculated using the finite-field approach. (C) 2016 Elsevier B.V. All rights reserved.
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experimental and theoretical ft ir ft raman uv vis nmr spectroscopic analysis and first order hyperpolarizability studies of non linear optical material 2e 3 4 methylsulfanyl phenyl 1 4 nitrophenyl prop 2 en 1 one using density functional theory
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014Co-Authors: Amit Kumar, Vipin Deval, Archana Gupta, Poonam Tandon, Deepak E DsilvaAbstract:A combined experimental and theoretical investigation on FT-IR, FT-Raman, NMR, UV-vis spectra of a Chalcone Derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one (4N4MSP) has been reported. 4N4MSP has two planar rings connected through conjugated double bond and it provides a necessary configuration to show non-linear optical (NLO) response. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set combination. The analysis of the fundamental modes was made with the help of potential energy distribution (PED). Molecular electrostatic potential (MEP) surface was plotted over the geometry primarily for predicting sites and relative reactivities towards electrophilic and nucleophilic attack. The delocalization of electron density of various constituents of the molecule has been discussed with the aid of NBO analysis. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were calculated by time-dependent density functional theory (TD-DFT) and the results complement the experimental findings. The recorded and calculated 1H chemical shifts in gas phase and MeOD solution are gathered for reliable calculations of magnetic properties. Thermodynamic properties like heat capacity (C°p,m), entropy (S°m), enthalpy (H°m) have been calculated for the molecule at the different temperatures. Based on the finite-field approach, the non-linear optical (NLO) parameters such as dipole moment, mean polarizability, anisotropy of polarizability and first order hyperpolarizability of 4N4MSP molecule are calculated. The predicted first hyperpolarizability shows that the molecule has a reasonably good nonlinear optical (NLO) behavior.