Aromaticity on the fly: Cyclic transition state stabilization at finite temperature

Journal of Physical Chemistry A

Volumn 114, Issue 2, 2010, Pages 1207-1211

  Rozgonyi, Tamás ^a   Bartók Pártay, Albert ^b   Stirling, András ^a  

^a CHEMICAL RESEARCH CENTER   (Hungary)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AROMATICITIES; CYCLIC TRANSITIONS; DELOCALIZATIONS; DYNAMICAL TRANSITION; ELEVATED TEMPERATURE; FINITE TEMPERATURES; FREE-ENERGY CALCULATIONS; HIGH TEMPERATURE; INTRAMOLECULAR REARRANGEMENT; ON THE FLIES; PERICYCLIC REACTION; REARRANGEMENT REACTIONS; THERMAL ATOMIC MOTION; TRANSITION STATE; TRANSITION STATE THEORIES;

AROMATIC COMPOUNDS; ELECTRONIC PROPERTIES; FREE ENERGY; MOLECULAR DYNAMICS;

REACTION KINETICS;

EID: 75249099014     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp910042r     Document Type: Article

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