ZINDO Calculation

14,000,000 Leading Edge Experts on the ideXlab platform

Scan Science and Technology

Contact Leading Edge Experts & Companies

Scan Science and Technology

Contact Leading Edge Experts & Companies

The Experts below are selected from a list of 30 Experts worldwide ranked by ideXlab platform

Golam Mostafa - One of the best experts on this subject based on the ideXlab platform.

  • first example of ruthenium azoimine chloranilates synthesis structure spectra and electrochemistry of ruthenium ii 1 alkyl 2 arylazo imidazole chloranilates and correlation of electronic properties with ZINDO Calculation
    Inorganica Chimica Acta, 2004
    Co-Authors: Sk. Jasimuddin, Prithwiraj Byabartta, Chittaranjan Sinha, Golam Mostafa
    Abstract:

    Ag + -assisted dechlorination of blue cis – trans – cis Ru(R–aai–R ′ ) 2 Cl 2 followed by the reaction with chloranilic acid (H 2 CA) in presence of Et 3 N gives a neutral mononuclear violet complex [Ru(R–aai–R ′ ) 2 (CA)]. [R–aai–R ′ = p -R–C 6 H 4 –NN–C 3 H 2 –NN–1-R ′ , abbreviated as N , N ′ chelator, where N(imidazole) and N(azo) represent N and N ′ , respectively; R=H ( a ), Me ( b ), Cl ( c ) and R ′ =Me ( 4 ), Et ( 5 ), CH 2 Ph ( 6 )]. The structure in one case, [Ru(Cl–aai–Et) 2 (CA)] has been established by X-ray diffraction study. The π–π stacking and H-bonding network give a supramolecular ladder. All the complexes exhibit strong intense MLCT transition in the visible region and weak broad bands in higher wavelength (>700 nm). Visible transition (580–595 nm) shows negative solvatochromic effect. The cyclic voltammograms show two quasi-reversible to irreversible couples at positive to SCE and are due to CA − /CA 2− (1.2–1.4 V) and Ru(III)/Ru(II) (1.6–1.8 V) redox processes. Three couples negative to SCE are assigned to CA 2− /CA 3− (−0.2 to −0.3 V) and azo reductions (−0.5 to −0.7, −0.8 to −0.9 V) of the chelated R–aai–R ′ . The molecular orbital Calculation (ZINDO/1, ZINDO/S) supports the spectral feature and electrochemical properties of the complexes.

  • First example of ruthenium–azoimine–chloranilates: synthesis, structure, spectra and electrochemistry of ruthenium(II) 1-alkyl-2-(arylazo)imidazole chloranilates, and correlation of electronic properties with ZINDO Calculation
    Inorganica Chimica Acta, 2004
    Co-Authors: Sk. Jasimuddin, Prithwiraj Byabartta, Chittaranjan Sinha, Golam Mostafa
    Abstract:

    Ag + -assisted dechlorination of blue cis – trans – cis Ru(R–aai–R ′ ) 2 Cl 2 followed by the reaction with chloranilic acid (H 2 CA) in presence of Et 3 N gives a neutral mononuclear violet complex [Ru(R–aai–R ′ ) 2 (CA)]. [R–aai–R ′ = p -R–C 6 H 4 –NN–C 3 H 2 –NN–1-R ′ , abbreviated as N , N ′ chelator, where N(imidazole) and N(azo) represent N and N ′ , respectively; R=H ( a ), Me ( b ), Cl ( c ) and R ′ =Me ( 4 ), Et ( 5 ), CH 2 Ph ( 6 )]. The structure in one case, [Ru(Cl–aai–Et) 2 (CA)] has been established by X-ray diffraction study. The π–π stacking and H-bonding network give a supramolecular ladder. All the complexes exhibit strong intense MLCT transition in the visible region and weak broad bands in higher wavelength (>700 nm). Visible transition (580–595 nm) shows negative solvatochromic effect. The cyclic voltammograms show two quasi-reversible to irreversible couples at positive to SCE and are due to CA − /CA 2− (1.2–1.4 V) and Ru(III)/Ru(II) (1.6–1.8 V) redox processes. Three couples negative to SCE are assigned to CA 2− /CA 3− (−0.2 to −0.3 V) and azo reductions (−0.5 to −0.7, −0.8 to −0.9 V) of the chelated R–aai–R ′ . The molecular orbital Calculation (ZINDO/1, ZINDO/S) supports the spectral feature and electrochemical properties of the complexes.

Sk. Jasimuddin - One of the best experts on this subject based on the ideXlab platform.

  • first example of ruthenium azoimine chloranilates synthesis structure spectra and electrochemistry of ruthenium ii 1 alkyl 2 arylazo imidazole chloranilates and correlation of electronic properties with ZINDO Calculation
    Inorganica Chimica Acta, 2004
    Co-Authors: Sk. Jasimuddin, Prithwiraj Byabartta, Chittaranjan Sinha, Golam Mostafa
    Abstract:

    Ag + -assisted dechlorination of blue cis – trans – cis Ru(R–aai–R ′ ) 2 Cl 2 followed by the reaction with chloranilic acid (H 2 CA) in presence of Et 3 N gives a neutral mononuclear violet complex [Ru(R–aai–R ′ ) 2 (CA)]. [R–aai–R ′ = p -R–C 6 H 4 –NN–C 3 H 2 –NN–1-R ′ , abbreviated as N , N ′ chelator, where N(imidazole) and N(azo) represent N and N ′ , respectively; R=H ( a ), Me ( b ), Cl ( c ) and R ′ =Me ( 4 ), Et ( 5 ), CH 2 Ph ( 6 )]. The structure in one case, [Ru(Cl–aai–Et) 2 (CA)] has been established by X-ray diffraction study. The π–π stacking and H-bonding network give a supramolecular ladder. All the complexes exhibit strong intense MLCT transition in the visible region and weak broad bands in higher wavelength (>700 nm). Visible transition (580–595 nm) shows negative solvatochromic effect. The cyclic voltammograms show two quasi-reversible to irreversible couples at positive to SCE and are due to CA − /CA 2− (1.2–1.4 V) and Ru(III)/Ru(II) (1.6–1.8 V) redox processes. Three couples negative to SCE are assigned to CA 2− /CA 3− (−0.2 to −0.3 V) and azo reductions (−0.5 to −0.7, −0.8 to −0.9 V) of the chelated R–aai–R ′ . The molecular orbital Calculation (ZINDO/1, ZINDO/S) supports the spectral feature and electrochemical properties of the complexes.

  • First example of ruthenium–azoimine–chloranilates: synthesis, structure, spectra and electrochemistry of ruthenium(II) 1-alkyl-2-(arylazo)imidazole chloranilates, and correlation of electronic properties with ZINDO Calculation
    Inorganica Chimica Acta, 2004
    Co-Authors: Sk. Jasimuddin, Prithwiraj Byabartta, Chittaranjan Sinha, Golam Mostafa
    Abstract:

    Ag + -assisted dechlorination of blue cis – trans – cis Ru(R–aai–R ′ ) 2 Cl 2 followed by the reaction with chloranilic acid (H 2 CA) in presence of Et 3 N gives a neutral mononuclear violet complex [Ru(R–aai–R ′ ) 2 (CA)]. [R–aai–R ′ = p -R–C 6 H 4 –NN–C 3 H 2 –NN–1-R ′ , abbreviated as N , N ′ chelator, where N(imidazole) and N(azo) represent N and N ′ , respectively; R=H ( a ), Me ( b ), Cl ( c ) and R ′ =Me ( 4 ), Et ( 5 ), CH 2 Ph ( 6 )]. The structure in one case, [Ru(Cl–aai–Et) 2 (CA)] has been established by X-ray diffraction study. The π–π stacking and H-bonding network give a supramolecular ladder. All the complexes exhibit strong intense MLCT transition in the visible region and weak broad bands in higher wavelength (>700 nm). Visible transition (580–595 nm) shows negative solvatochromic effect. The cyclic voltammograms show two quasi-reversible to irreversible couples at positive to SCE and are due to CA − /CA 2− (1.2–1.4 V) and Ru(III)/Ru(II) (1.6–1.8 V) redox processes. Three couples negative to SCE are assigned to CA 2− /CA 3− (−0.2 to −0.3 V) and azo reductions (−0.5 to −0.7, −0.8 to −0.9 V) of the chelated R–aai–R ′ . The molecular orbital Calculation (ZINDO/1, ZINDO/S) supports the spectral feature and electrochemical properties of the complexes.

Chittaranjan Sinha - One of the best experts on this subject based on the ideXlab platform.

  • first example of ruthenium azoimine chloranilates synthesis structure spectra and electrochemistry of ruthenium ii 1 alkyl 2 arylazo imidazole chloranilates and correlation of electronic properties with ZINDO Calculation
    Inorganica Chimica Acta, 2004
    Co-Authors: Sk. Jasimuddin, Prithwiraj Byabartta, Chittaranjan Sinha, Golam Mostafa
    Abstract:

    Ag + -assisted dechlorination of blue cis – trans – cis Ru(R–aai–R ′ ) 2 Cl 2 followed by the reaction with chloranilic acid (H 2 CA) in presence of Et 3 N gives a neutral mononuclear violet complex [Ru(R–aai–R ′ ) 2 (CA)]. [R–aai–R ′ = p -R–C 6 H 4 –NN–C 3 H 2 –NN–1-R ′ , abbreviated as N , N ′ chelator, where N(imidazole) and N(azo) represent N and N ′ , respectively; R=H ( a ), Me ( b ), Cl ( c ) and R ′ =Me ( 4 ), Et ( 5 ), CH 2 Ph ( 6 )]. The structure in one case, [Ru(Cl–aai–Et) 2 (CA)] has been established by X-ray diffraction study. The π–π stacking and H-bonding network give a supramolecular ladder. All the complexes exhibit strong intense MLCT transition in the visible region and weak broad bands in higher wavelength (>700 nm). Visible transition (580–595 nm) shows negative solvatochromic effect. The cyclic voltammograms show two quasi-reversible to irreversible couples at positive to SCE and are due to CA − /CA 2− (1.2–1.4 V) and Ru(III)/Ru(II) (1.6–1.8 V) redox processes. Three couples negative to SCE are assigned to CA 2− /CA 3− (−0.2 to −0.3 V) and azo reductions (−0.5 to −0.7, −0.8 to −0.9 V) of the chelated R–aai–R ′ . The molecular orbital Calculation (ZINDO/1, ZINDO/S) supports the spectral feature and electrochemical properties of the complexes.

  • First example of ruthenium–azoimine–chloranilates: synthesis, structure, spectra and electrochemistry of ruthenium(II) 1-alkyl-2-(arylazo)imidazole chloranilates, and correlation of electronic properties with ZINDO Calculation
    Inorganica Chimica Acta, 2004
    Co-Authors: Sk. Jasimuddin, Prithwiraj Byabartta, Chittaranjan Sinha, Golam Mostafa
    Abstract:

    Ag + -assisted dechlorination of blue cis – trans – cis Ru(R–aai–R ′ ) 2 Cl 2 followed by the reaction with chloranilic acid (H 2 CA) in presence of Et 3 N gives a neutral mononuclear violet complex [Ru(R–aai–R ′ ) 2 (CA)]. [R–aai–R ′ = p -R–C 6 H 4 –NN–C 3 H 2 –NN–1-R ′ , abbreviated as N , N ′ chelator, where N(imidazole) and N(azo) represent N and N ′ , respectively; R=H ( a ), Me ( b ), Cl ( c ) and R ′ =Me ( 4 ), Et ( 5 ), CH 2 Ph ( 6 )]. The structure in one case, [Ru(Cl–aai–Et) 2 (CA)] has been established by X-ray diffraction study. The π–π stacking and H-bonding network give a supramolecular ladder. All the complexes exhibit strong intense MLCT transition in the visible region and weak broad bands in higher wavelength (>700 nm). Visible transition (580–595 nm) shows negative solvatochromic effect. The cyclic voltammograms show two quasi-reversible to irreversible couples at positive to SCE and are due to CA − /CA 2− (1.2–1.4 V) and Ru(III)/Ru(II) (1.6–1.8 V) redox processes. Three couples negative to SCE are assigned to CA 2− /CA 3− (−0.2 to −0.3 V) and azo reductions (−0.5 to −0.7, −0.8 to −0.9 V) of the chelated R–aai–R ′ . The molecular orbital Calculation (ZINDO/1, ZINDO/S) supports the spectral feature and electrochemical properties of the complexes.

Prithwiraj Byabartta - One of the best experts on this subject based on the ideXlab platform.

  • first example of ruthenium azoimine chloranilates synthesis structure spectra and electrochemistry of ruthenium ii 1 alkyl 2 arylazo imidazole chloranilates and correlation of electronic properties with ZINDO Calculation
    Inorganica Chimica Acta, 2004
    Co-Authors: Sk. Jasimuddin, Prithwiraj Byabartta, Chittaranjan Sinha, Golam Mostafa
    Abstract:

    Ag + -assisted dechlorination of blue cis – trans – cis Ru(R–aai–R ′ ) 2 Cl 2 followed by the reaction with chloranilic acid (H 2 CA) in presence of Et 3 N gives a neutral mononuclear violet complex [Ru(R–aai–R ′ ) 2 (CA)]. [R–aai–R ′ = p -R–C 6 H 4 –NN–C 3 H 2 –NN–1-R ′ , abbreviated as N , N ′ chelator, where N(imidazole) and N(azo) represent N and N ′ , respectively; R=H ( a ), Me ( b ), Cl ( c ) and R ′ =Me ( 4 ), Et ( 5 ), CH 2 Ph ( 6 )]. The structure in one case, [Ru(Cl–aai–Et) 2 (CA)] has been established by X-ray diffraction study. The π–π stacking and H-bonding network give a supramolecular ladder. All the complexes exhibit strong intense MLCT transition in the visible region and weak broad bands in higher wavelength (>700 nm). Visible transition (580–595 nm) shows negative solvatochromic effect. The cyclic voltammograms show two quasi-reversible to irreversible couples at positive to SCE and are due to CA − /CA 2− (1.2–1.4 V) and Ru(III)/Ru(II) (1.6–1.8 V) redox processes. Three couples negative to SCE are assigned to CA 2− /CA 3− (−0.2 to −0.3 V) and azo reductions (−0.5 to −0.7, −0.8 to −0.9 V) of the chelated R–aai–R ′ . The molecular orbital Calculation (ZINDO/1, ZINDO/S) supports the spectral feature and electrochemical properties of the complexes.

  • First example of ruthenium–azoimine–chloranilates: synthesis, structure, spectra and electrochemistry of ruthenium(II) 1-alkyl-2-(arylazo)imidazole chloranilates, and correlation of electronic properties with ZINDO Calculation
    Inorganica Chimica Acta, 2004
    Co-Authors: Sk. Jasimuddin, Prithwiraj Byabartta, Chittaranjan Sinha, Golam Mostafa
    Abstract:

    Ag + -assisted dechlorination of blue cis – trans – cis Ru(R–aai–R ′ ) 2 Cl 2 followed by the reaction with chloranilic acid (H 2 CA) in presence of Et 3 N gives a neutral mononuclear violet complex [Ru(R–aai–R ′ ) 2 (CA)]. [R–aai–R ′ = p -R–C 6 H 4 –NN–C 3 H 2 –NN–1-R ′ , abbreviated as N , N ′ chelator, where N(imidazole) and N(azo) represent N and N ′ , respectively; R=H ( a ), Me ( b ), Cl ( c ) and R ′ =Me ( 4 ), Et ( 5 ), CH 2 Ph ( 6 )]. The structure in one case, [Ru(Cl–aai–Et) 2 (CA)] has been established by X-ray diffraction study. The π–π stacking and H-bonding network give a supramolecular ladder. All the complexes exhibit strong intense MLCT transition in the visible region and weak broad bands in higher wavelength (>700 nm). Visible transition (580–595 nm) shows negative solvatochromic effect. The cyclic voltammograms show two quasi-reversible to irreversible couples at positive to SCE and are due to CA − /CA 2− (1.2–1.4 V) and Ru(III)/Ru(II) (1.6–1.8 V) redox processes. Three couples negative to SCE are assigned to CA 2− /CA 3− (−0.2 to −0.3 V) and azo reductions (−0.5 to −0.7, −0.8 to −0.9 V) of the chelated R–aai–R ′ . The molecular orbital Calculation (ZINDO/1, ZINDO/S) supports the spectral feature and electrochemical properties of the complexes.

Ronald L. Musselman - One of the best experts on this subject based on the ideXlab platform.

  • One-dimensional collective electronic effects in the helically stacked Cs2[Ni(CN)4].H2O and Cs2[Pt(CN)4].H2O: X-ray structure, polarized specular reflectance, and ZINDO Calculations.
    Inorganic chemistry, 2003
    Co-Authors: Jeffrey B. Cornelius, Robert M. Trapp, Terry J. Delord, Frank R. Fronczek, Steven F. Watkins, Jill Jasin Orosz, Ronald L. Musselman
    Abstract:

    The X-ray structure of Cs(2)[Ni(CN)(4)].H(2)O and the polarized single-crystal UV absorbance spectra of Cs(2)[Ni(CN)(4)].H(2)O and Cs(2)[Pt(CN)(4)].H(2)O are presented. The two complexes are isostructural, with helical arrangements of M(CN)(4)(2)(-) ions in which there is moderate metal-metal electronic perturbation resulting in a spectral red shift from solution in the UV absorbance spectra. In addition, we have modeled the nickel system with a ZINDO Calculation of a three-molecule segment of the helix and have found remarkably good agreement with experiment, including excellent reproduction of the red shift. Crystal data are as follows: Cs(2)[Ni(CN)(4)].H(2)O, hexagonal, space group P6(1), a = 9.5260(10) A, c = 19.043(2) A, V = 1496.5(3) A(3), T = 100 K, Z = 6, 4335 observed data, R = 0.016, R(w) = 0.034.