Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of l-histidinium bromide monohydrate: A density functional theory

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 81, Issue 1, 2011, Pages 85-98

  Sajan, D ^a   Joseph, Lynnette ^a   Vijayan, N ^b   Karabacak, M ^c  

^a BISHOP MOORE COLLEGE   (India)

^b NATIONAL PHYSICAL LABORATORY   (India)

^c AFYON KOCATEPE UNIVERSITY   (Turkey)

Author keywords

Density functional theory; FT IR; Intramolecular charge transfer; NBO; NIR FT Raman; UV vis

Indexed keywords

FT-IR; INTRA-MOLECULAR CHARGE TRANSFER; NBO; NIR-FT-RAMAN; UV-VIS;

BROMINE COMPOUNDS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; QUANTUM THEORY; RAPID THERMAL ANNEALING; SPECTROSCOPIC ANALYSIS; SPECTRUM ANALYSIS;

VIBRATION ANALYSIS;

BROMIDE; HISTIDINE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; HYDROGEN BOND; NONLINEAR SYSTEM; OPTICAL ROTATION; QUANTUM THEORY; ROTATION; SPECTROSCOPY; STATIC ELECTRICITY; VIBRATION; X RAY CRYSTALLOGRAPHY;

BROMIDES; CRYSTALLOGRAPHY, X-RAY; ELECTRONS; HISTIDINE; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NONLINEAR DYNAMICS; OPTICAL ROTATION; QUANTUM THEORY; ROTATION; SPECTRUM ANALYSIS; STATIC ELECTRICITY; VIBRATION; WATER;

EID: 80052934105     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.05.052     Document Type: Article

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