The Experts below are selected from a list of 105 Experts worldwide ranked by ideXlab platform

M M De Villiers - One of the best experts on this subject based on the ideXlab platform.

A P Lotter - One of the best experts on this subject based on the ideXlab platform.

J G Van Der Watt - One of the best experts on this subject based on the ideXlab platform.

Maria Christina Gamberini - One of the best experts on this subject based on the ideXlab platform.

  • Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations.
    Spectrochimica acta. Part A Molecular and biomolecular spectroscopy, 2012
    Co-Authors: Rashmi Mishra, Anubha Srivastava, Anamika Sharma, Poonam Tandon, Cecilia Baraldi, Maria Christina Gamberini
    Abstract:

    Abstract The global problem of advancing bacterial resistance to newer drugs has led to renewed interest in the use of Chloramphenicol Palmitate (C 27 H 42 Cl 2 N 2 O 6 ) [Palmitic acid alpha ester with d -threo-(-),2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide also known as Detereopal]. The characterization of the three polymorphic forms of Chloramphenicol Palmitate (CPP) was done spectroscopically by employing FT-IR and FT-Raman techniques. The equilibrium geometry, various bonding features, and harmonic wavenumbers have been investigated for most stable form A with the help of DFT calculations and a good correlation was found between experimental data and theoretical values. Electronic properties have been analyzed employing TD-DFT for both gaseous and solvent phase. The theoretical calculation of thermodynamical properties along with NBO analysis has also been performed to have a deep insight into the molecule for further applications.

David J.w. Grant - One of the best experts on this subject based on the ideXlab platform.

  • Estimating the relative stability of polymorphs and hydrates from heats of solution and solubility data
    Journal of pharmaceutical sciences, 2001
    Co-Authors: David J.w. Grant
    Abstract:

    The transition temperature, T(t), of polymorphs is estimated from both their heats of solution and solubilities (or intrinsic dissolution rates) determined at any one temperature (e.g., ambient). At a given temperature, T, the enthalpy difference, DeltaH, between polymorphs, I and II, is equal to the difference between their heats of solution, whereas the free energy difference, DeltaG, can be estimated by the equation, DeltaG = -RTln (c(I)/c(II)) or DeltaG = -RTln (J(I)/J(II)), where c is the solubility and J is the intrinsic dissolution rate. The entropy difference, DeltaS, is evaluated as (DeltaH - DeltaG)/T. Because the heat capacity difference,DeltaC(p) between polymorphs is small enough to be neglected, the transition temperature may be estimated by the equation, T(t) = DeltaH/DeltaS. The thermodynamic stability relationships of the polymorphs (i.e., whether they are enantiotropes or monotropes) are predicted from the value of T(t) and the melting temperature. The T(t) values for auranofin, carbamazepine, Chloramphenicol Palmitate, cyclopenthiazide, gepirone hydrochloride, lamivudine, MK571, premafloxacin, sulfamerazine, sulfamethoxazole, sulfathiazole, and urapidil, were calculated from reported values of the heats of solution and solubilities (or dissolution rates). The stability relationships deduced from the calculated values of T(t) are in good agreement with those reported using other methods, such as differential scanning calorimetry and interpretation of melting data.