Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 95, Issue , 2012, Pages 282-299

  Taşal, Erol ^a   Kumalar, Mustafa ^a  

^a ESKISEHIR OSMANGAZI UNIVERSITY   (Turkey)

Author keywords

Conformational stability; DFT; FT IR; HF; PES

Indexed keywords

AB - INITIO HARTREE-FOCK; BASIS SETS; CONFORMATIONAL STABILITIES; DENSITY FUNCTION THEORY; DFT; DRUG MOLECULES; EXPERIMENTAL VALUES; FT-IR; LUMO ENERGY; MOLECULAR GEOMETRIES; PES; STABLE CONFORMERS; THEORETICAL RESULT; THEORETICAL SPECTRA; TITLE COMPOUNDS; TOTAL ENERGY DISTRIBUTIONS; VIBRATIONAL MODES;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; HAFNIUM; MOLECULAR STRUCTURE; MOLECULES; QUANTUM CHEMISTRY;

CONFORMATIONS;

5 CHLORO 3 (2 (4 METHYLPIPERAZIN 1 YL) 2 OXOETHYL)BENZO(D)THIAZOL 2(3H) ONE; 5-CHLORO-3-(2-(4-METHYLPIPERAZIN-1-YL)-2-OXOETHYL)BENZO(D)THIAZOL-2(3H)-ONE; BENZOTHIAZOLE DERIVATIVE; DRUG; PIPERAZINE DERIVATIVE; THIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; ROTATION; SURFACE PROPERTY; THERMODYNAMICS; VIBRATION;

BENZOTHIAZOLES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHARMACEUTICAL PREPARATIONS; PIPERAZINES; QUANTUM THEORY; ROTATION; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SURFACE PROPERTIES; THERMODYNAMICS; THIAZOLES; VIBRATION;

EID: 84862179906     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.04.081     Document Type: Article

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