DFT study of molecular geometries and vibrational characteristics of uracil and its thio-derivatives and their radical cations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 75, Issue 1, 2010, Pages 267-276

  Singh, R ^a   Jaiswal, S ^a   Kumar, M ^a   Singh, P ^a   Srivastav, G ^a   Yadav, R A ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

APT charges; DFT study; Optimized molecular geometries; Radical cations of uracil and thio uracils; Thio uracils; Uracil; Vibrational characteristics

Indexed keywords

2-THIOURACIL; DFT CALCULATION; DFT STUDY; DOUBLE BOND CHARACTER; DOUBLE BONDS; ELECTRONIC CHARGES; IN-PLANE DEFORMATION; MOLECULAR GEOMETRIES; NEUTRAL MOLECULES; NORMAL MODES; OXYGEN ATOM; RADICAL CATIONS; STRETCHING FREQUENCY; SULFUR ATOMS;

DYES; GEOMETRY; MOLECULES; OXYGEN; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; SULFUR; SULFUR COMPOUNDS;

ATOMS;

CATION; DRUG DERIVATIVE; THIOURACIL; URACIL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; INFRARED SPECTROPHOTOMETRY; RAMAN SPECTROMETRY; VIBRATION;

CATIONS; COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; THIOURACIL; URACIL; VIBRATION;

EID: 72649087951     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.10.022     Document Type: Article

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