Transannular Diels-Alder reactivities of 14-membered macrocylic trienes and their relationship with the conformational preferences of the reactants: A combined quantum chemical and molecular dynamics study

Journal of Organic Chemistry

Volumn 77, Issue 12, 2012, Pages 5371-5380

  Prathyusha, V ^a   Ramakrishna, S ^a   Priyakumar, U Deva ^a  

^a INTERNATIONAL INSTITUTE OF INFORMATION TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; BASIS SETS; BENCHMARK STUDY; CCSD; CLASSICAL MOLECULAR DYNAMICS; CLUSTERING METHODS; COMPREHENSIVE STUDIES; CONFORMATIONAL PREFERENCES; CONFORMATIONAL PROPERTIES; CONFORMATIONAL STATE; DENSITY FUNCTIONALS; DIELS-ALDER; DIENOPHILES; FORCE FIELD PARAMETERS; HYBRID DENSITY FUNCTIONAL; LINEAR RELATIONSHIPS; MACROCYCLES; MACROCYCLICS; MODEL SYSTEM; MOLECULAR DYNAMICS SIMULATIONS; QUANTITATIVE AGREEMENT; QUANTUM CHEMICAL; QUANTUM-CHEMICAL METHODS; SINGLE-STEP; SYNTHETIC ROUTES;

ACTIVATION ENERGY; CALCULATIONS; MOLECULAR DYNAMICS; MOLECULES; OLEFINS; QUANTUM CHEMISTRY; REACTION KINETICS; RELIABILITY THEORY;

CONFORMATIONS;

ALKADIENE; MACROCYCLIC COMPOUND; TRIENE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CONFORMATION; DENSITY FUNCTIONAL THEORY; DIELS ALDER REACTION; FORCE; ISOMER; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; TRANSANNULAR DIELS ALDER REACTION;

EID: 84862562467     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo300812q     Document Type: Article

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