Investigation of molecular structure, vibrational, electronic, NMR and NBO analysis of 5-chloro-1-methyl-4-nitro-1H-imidazole (CMNI) using ab initio HF and DFT calculations

Journal of Molecular Structure

Volumn 1019, Issue , 2012, Pages 50-60

  Sridevi, C ^a   Velraj, G ^b  

^a SONA COLLEGE OF TECHNOLOGY   (India)

^b PERIYAR UNIVERSITY   (India)

Author keywords

5 Chloro 1 methyl 4 nitro 1H imidazole; DFT; NBO; NLO; Vibrational wavenumbers

Indexed keywords

5-CHLORO-1-METHYL-4-NITRO-1H-IMIDAZOLE; DFT; NBO; NLO; VIBRATIONAL WAVENUMBERS;

CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; UREA;

CALCULATIONS;

EID: 84861807055     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.03.040     Document Type: Article

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