Solid state simulation of tetramer form of 5-aminoorotic acid: The vibrational spectra and molecular structure study by using MP2 and DFT calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 97, Issue , 2012, Pages 948-962

  Ortiz, S ^a   Alcolea Palafox, M ^a   Rastogi, V K ^b,c   Tomer, Rashmi ^b  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b CH CHARAN SINGH UNIVERSITY   (India)

^c Aryan Institute of Technology   (India)

Author keywords

5 Aminoorotic acid; DFT; Geometry optimization; Laser Raman spectroscopy; MP2; Vibrational wavenumbers

Indexed keywords

DFT; GEOMETRY OPTIMIZATION; LASER RAMAN SPECTROSCOPY; MP2; VIBRATIONAL WAVENUMBERS;

DENSITY FUNCTIONAL THEORY;

DIMERS;

5 AMINOOROTIC ACID; 5-AMINOOROTIC ACID; DRUG DERIVATIVE; OROTIC ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; DIMERIZATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; VIBRATION; X RAY CRYSTALLOGRAPHY;

COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DIMERIZATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OROTIC ACID; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 84865297996     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.06.048     Document Type: Article

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