Theoretical and spectroscopic studies of vibrational spectra of hydrogen bonds in molecular crystal of β-oxalic acid

Vibrational Spectroscopy

Volumn 52, Issue 1, 2010, Pages 39-47

  Boczar, Marek ^a   Kurczab, Rafał ^a,b   Wójcik, Marek J ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b INSTITUTE OF PHARMACOLOGY   (Poland)

Author keywords

Oxalic acid; Hydrogen bond; Quantum mechanical calculations; Vibrational spectra

Indexed keywords

BONDED SYSTEMS; DEUTERATED DERIVATIVES; DEUTERATIONS; DFT AND AB INITIO; DYNAMIC INTERACTION; EXPERIMENTAL DATA; FERMI RESONANCES; FINE STRUCTURES; IN-PLANE BENDING; INFRARED SPECTRUM; LINE SHAPE; LOW FREQUENCY; O-H STRETCHING BANDS; OXALIC ACID; QUANTUM-MECHANICAL CALCULATION; QUANTUM-MECHANICAL CALCULATIONS; RESONANCE INTERACTION; SPECTROSCOPIC STUDIES; STRETCHING MODES; THEORETICAL MODELS; THEORETICAL SIMULATION; UNIT CELLS; VIBRATIONAL COUPLINGS;

BINDING SITES; DEUTERIUM; HYDROGEN; INFRARED SPECTROSCOPY; MOLECULAR CRYSTALS; RESONANCE; SIMULATORS; SPECTROSCOPIC ANALYSIS; VIBRATIONAL SPECTRA;

HYDROGEN BONDS;

EID: 72149130259     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2009.10.002     Document Type: Article

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