Spectroscopic studies, HOMO-LUMO and NBO calculations on monomer and dimer conformer of 5-nitrosalicylic acid

Journal of Molecular Structure

Volumn 1005, Issue 1-3, 2011, Pages 192-201

  Karthick, T ^a   Balachandran, V ^b   Perumal, S ^c   Nataraj, A ^d  

^a Vivekanandha College of Arts and Sciences for Women   (India)

^b Government Arts College   (India)

^c S T HINDU COLLEGE   (India)

^d THANTHAI HANS ROEVER COLLEGE   (India)

Author keywords

5 Nitrosalicylic acid; DFT; Dimer; HOMO LUMO; NBO analysis; Vibrational spectra

Indexed keywords

5-NITROSALICYLIC ACID; BASIS SETS; DFT; DFT THEORY; DIMER CONFORMERS; DIMER STRUCTURE; FTIR AND FT-RAMAN SPECTRA; GEOMETRICAL PARAMETERS; HOMO-LUMO; HOMO-LUMO ENERGIES; INTRAMOLECULAR HYDROGEN BOND; LEWIS ACID SITE; LEWIS BASE; LONE PAIR; NBO ANALYSIS; OH GROUP; QUANTUM MECHANICAL; SECOND ORDER PERTURBATION; SOLID-PHASE; SPECTROSCOPIC STUDIES; STABLE CONFORMERS; THEORETICAL RESULT; TOTAL ENERGY DISTRIBUTIONS; VIBRATIONAL ASSIGNMENT; VIBRATIONAL MODES; VIBRATIONAL WAVENUMBERS;

HYDROGEN BONDS; MONOMERS; QUANTUM THEORY; RAMAN SPECTROSCOPY; SPECTROSCOPIC ANALYSIS;

DIMERS;

EID: 80755133678     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.08.050     Document Type: Article

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