title: Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations.
abstract: The global problem of advancing bacterial resistance to newer drugs has led to renewed interest in the use of Chloramphenicol Palmitate (C27H42Cl2N2O6) [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.
authors.affiliation: Department of Physics, University of Lucknow, Lucknow 226 001, India.
authors.forename: Rashmi
authors.initials: R
authors.lastname: Mishra
authors.forename: Anubha
authors.initials: A
authors.lastname: Srivastava
authors.forename: Anamika
authors.initials: A
authors.lastname: Sharma
authors.forename: Poonam
authors.initials: P
authors.lastname: Tandon
authors.forename: Cecilia
authors.initials: C
authors.lastname: Baraldi
authors.forename: Maria Christina
authors.initials: MC
authors.lastname: Gamberini
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D002701:Chloramphenicol / Q000031:analogs & derivatives* / Q000737:chemistry; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: D000900:Anti-Bacterial Agents; C030578:chloramphenicol palmitate; D002701:Chloramphenicol