Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of l-ornithine-l-aspartate

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 136, Issue PB, 2015, Pages 338-346

  Li, Linwei ^a   Wu, Chengjun ^a   Wang, Zhiqiang ^a   Zhao, Lixia ^a   Li, Zhen ^a   Sun, Changshan ^a   Sun, Tiemin ^a  

^a SHENYANG PHARMACEUTICAL UNIVERSITY   (China)

Author keywords

DFT; Infrared; l Ornithine l Aspartate; NBO; Vibrational assignment; X ray powder diffraction

Indexed keywords

AMINO ACIDS; CALCULATIONS; CHARGE TRANSFER; DIFFRACTION; ELECTROSTATICS; HYDROGEN BONDS; INFRARED RADIATION; LEAST SQUARES APPROXIMATIONS; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; POTENTIAL ENERGY; RAPID THERMAL ANNEALING; VIBRATION ANALYSIS; VIBRATIONAL SPECTRA; X RAY POWDER DIFFRACTION;

ASPARTATES; CHARGE TRANSFER INTERACTION; DFT; INTRA-MOLECULAR HYDROGEN BONDS; MOLECULAR ELECTROSTATIC POTENTIALS; NBO; POTENTIAL ENERGY DISTRIBUTION; VIBRATIONAL ASSIGNMENT;

DENSITY FUNCTIONAL THEORY;

AMINE; DIPEPTIDE; ORNITHYLASPARTATE;

CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; STATIC ELECTRICITY; THERMODYNAMICS; VIBRATION; X RAY CRYSTALLOGRAPHY;

AMINES; CRYSTALLOGRAPHY, X-RAY; DIPEPTIDES; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; STATIC ELECTRICITY; THERMODYNAMICS; VIBRATION;

EID: 84911887818     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2014.08.153     Document Type: Article

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