Ab initio and semiempirical study of structure and electronic spectra of hydroxy substituted naphthoquinones

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 61, Issue 4, 2005, Pages 777-790

  Khan, Mohd Shahid ^a   Khan, Zahid H ^a  

^a JAMIA MILLIA ISLAMIA CENTRAL UNIVERSITY   (India)

Author keywords

Ab initio calculations; AM1 and ZINDO S calculations; Electronic absorption spectra; Geometry optimization; Hydroxy substituted naphthoquinones; Intramolecular hydrogen bonds

Indexed keywords

CHARGE TRANSFER; CHEMICALS; DERIVATIVES; HYDROGEN BONDS; OPTIMIZATION; SPECTROSCOPIC ANALYSIS; SUBSTITUTION REACTIONS;

AB INITIO CALCULATIONS; AM1 AND ZINDO/S CALCULATIONS; ELECTRONIC ABSORPTION SPECTRA; GEOMETRY OPTIMIZATION; HYDROXY SUBSTITUTED NAPHTHOQUINONES; INTRAMOLECULAR HYDROGEN BONDS;

KETONES;

1,4 NAPHTHOQUINONE; 1,4-NAPHTHOQUINONE; CYCLOHEXANE DERIVATIVE; NAPHTHOQUINONE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; ELECTRON; HYDROGEN BOND; METHODOLOGY; SPECTROPHOTOMETRY; THEORETICAL MODEL; ULTRAVIOLET RADIATION; X RAY DIFFRACTION;

CYCLOHEXANES; ELECTRONS; HYDROGEN BONDING; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; NAPHTHOQUINONES; SOFTWARE; SPECTROPHOTOMETRY; ULTRAVIOLET RAYS; X-RAY DIFFRACTION;

EID: 11344257291     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2004.04.027     Document Type: Article

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