Conformational stability, vibrational spectral studies, HOMO-LUMO and NBO analyses of 2-hydroxy-4-methyl-3-nitropyridine and 2-hydroxy-4-methyl-5- nitropyridine based on density functional theory

Journal of Molecular Structure

Volumn 1013, Issue , 2012, Pages 75-85

  Balachandran, V ^a   Lakshmi, A ^b   Janaki, A ^c  

^a Arignar Anna Government Arts College   (India)

^b H H THE RAJAH S COLLEGE   (India)

^c Government Arts College for Women (Autonomous)   (India)

Author keywords

2 Hydroxy 4 methyl 3 nitropyridine; 2 Hydroxy 4 methyl 5 nitropyridine; DFT; HOMO LUMO; NBO; Vibrational spectra

Indexed keywords

2-HYDROXY-4-METHYL-3-NITROPYRIDINE; 2-HYDROXY-4-METHYL-5-NITROPYRIDINE; DFT; HOMO-LUMO; NBO;

CHARGE TRANSFER; CHEMICAL BONDS; QUANTUM THEORY; RAMAN SPECTROSCOPY; SPECTROSCOPIC ANALYSIS; VIBRATIONAL SPECTRA;

CONFORMATIONS;

EID: 84858302028     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.01.021     Document Type: Article

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