Quantum chemical and experimental studies on the structure and vibrational spectra of efavirenz

Vibrational Spectroscopy

Volumn 53, Issue 1, 2010, Pages 112-116

  Mishra, Soni ^a   Chaturvedi, Deepika ^a   Srivastava, Anubha ^a   Tandon, Poonam ^a   Ayala, A P ^b   Siesler, H W ^c  

^a UNIVERSITY OF LUCKNOW   (India)

^b FEDERAL UNIVERSITY OF CEARÁ   (Brazil)

^c UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

DFT; Efavirenz; ESP; HF; Optimized geometries

Indexed keywords

ANTI-HIV AGENTS; B3LYP METHOD; BASIS SETS; CHARGE DENSITY DISTRIBUTIONS; DENSITY FUNCTIONALS; EFAVIRENZ; ELECTRON DENSITIES; ELECTRONIC CHARGE DISTRIBUTION; ELECTROSTATIC POTENTIAL SURFACE; EXPERIMENTAL STUDIES; HARTREE-FOCK; ISO SURFACE; OPTIMIZED GEOMETRIES; QUANTUM CHEMICAL; REVERSE TRANSCRIPTASES; SPECTRAL CHARACTERISTICS; TRIFLUOROMETHYL;

ELECTROSTATICS; GEOMETRY; OPTIMIZATION; RAMAN SPECTROSCOPY;

VIRUSES;

EID: 77951207558     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2010.03.007     Document Type: Article

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