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.

Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations / Rashmi, Mishra; Anubha, Srivastava; Anamika, Sharma; Poonam, Tandon; Baraldi, Cecilia; Gamberini, Maria Cristina. - In: SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY. - ISSN 1386-1425. - STAMPA. - 101:(2013), pp. 335-342. [10.1016/j.saa.2012.09.092]

Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations

BARALDI, Cecilia;GAMBERINI, Maria Cristina
2013

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.
2013
101
335
342
Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations / Rashmi, Mishra; Anubha, Srivastava; Anamika, Sharma; Poonam, Tandon; Baraldi, Cecilia; Gamberini, Maria Cristina. - In: SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY. - ISSN 1386-1425. - STAMPA. - 101:(2013), pp. 335-342. [10.1016/j.saa.2012.09.092]
Rashmi, Mishra; Anubha, Srivastava; Anamika, Sharma; Poonam, Tandon; Baraldi, Cecilia; Gamberini, Maria Cristina
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/841289
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