Exploring organic chemistry with DFT: Radical, organo-metallic, and bio-organic applications

Quantitative Structure-Activity Relationships

Volumn 21, Issue 2, 2002, Pages 128-148

  Bernardi, Fernando ^a   Bottoni, Andrea ^a   Garavelli, Marco ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

Carotenes; DFT; Organometallic compounds; Radical reactions; Singlet oxygen

Indexed keywords

BINDING ENERGY; BIOCHEMISTRY; CATALYSIS; CYCLOADDITION; HYDROGEN BONDS; ORGANOMETALLICS; OXYGEN; REACTION KINETICS; UNSATURATED COMPOUNDS;

ALKYL RADICALS; CAROTENE; DFT; ORGANIC CHEMISTRY; ORGANICS; ORGANO-METALLIC; ORGANOMETALLIC CHEMISTRY; ORGANOMETALLIC COMPOUNDS; RADICAL REACTIONS; SINGLET OXYGEN;

ADDITION REACTIONS;

ALKYL GROUP; CAROTENE; CHLORINE; HYDROGEN; NICKEL; ORGANIC COMPOUND; ORGANOMETALLIC COMPOUND; OXYGEN; POLYENE; RADICAL; SILANE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; CHEMICAL BINDING; CHEMICAL REACTION; CHEMICAL STRUCTURE; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; DIMERIZATION; MOLECULAR MODEL; ORGANIC CHEMISTRY; PRIORITY JOURNAL; REACTION ANALYSIS; SIMULATION; THEORY;

EID: 0036326756     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3838(200207)21:2<128::AID-QSAR128>3.0.CO;2-B     Document Type: Article

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