Vibrational spectroscopic (FT-iR and FT-Raman) studies, natural bon orbital analysis and molecular electrostatic potential surface of isoxanthopterin

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 114, Issue , 2013, Pages 101-113

  Prabavathi, N ^a   Nilufer, A ^a   Krishnakumar, V ^b  

^a Sri Sarada College for Women   (India)

^b PERIYAR UNIVERSITY   (India)

Author keywords

DFT; HOMO LUMO; Isoxanthopterin; Natural bond orbitals; NMR; Vibrational spectra

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; ELECTROSTATICS; MOLECULAR INTERACTIONS; MOLECULAR VIBRATIONS; MOLECULES; NUCLEAR MAGNETIC RESONANCE; OPTICAL PROPERTIES; QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS; SULFUR COMPOUNDS; VIBRATIONAL SPECTRA;

FIRST-ORDER HYPERPOLARIZABILITY; HARMONIC VIBRATIONAL FREQUENCIES; HOMO-LUMO; INTRAMOLECULAR CHARGE TRANSFERS; ISOXANTHOPTERIN; MOLECULAR ELECTROSTATIC POTENTIALS; NATURAL BOND ORBITAL; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS;

DENSITY FUNCTIONAL THEORY;

EID: 84878713117     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.05.013     Document Type: Article

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