Aromaticity effects on the profiles of the lowest triplet-state potential-energy surfaces for rotation about the C=C bonds of olefins with five-membered ring substituents: An example of the impact of Baird's rule

Chemistry - A European Journal

Volumn 19, Issue 32, 2013, Pages 10698-10707

  Zhu, Jun ^a,b   Fogarty, Heather A ^a   Möllerstedt, Helene ^c   Brink, Maria ^c   Ottosson, Henrik ^a  

^a UPPSALA UNIVERSITY   (Sweden)

^b XIAMEN UNIVERSITY   (China)

^c CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

alkenes; aromaticity; density functional calculations; electronic structure; photochemistry

Indexed keywords

AROMATICITIES; DENSITY FUNCTIONAL THEORY STUDIES; ENERGY DIFFERENCES; EXCITED TRIPLET STATE; FIVE-MEMBERED RINGS; NUCLEUS-INDEPENDENT CHEMICAL SHIFTS; SINGLET GROUND STATE; STRONG CORRELATION;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EXCITED STATES; OLEFINS; PHOTOCHEMICAL REACTIONS; RATE CONSTANTS;

AROMATIZATION;

ALKENE; CARBON;

AROMATICITY; ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; DENSITY FUNCTIONAL CALCULATIONS; ELECTRON; ELECTRONIC STRUCTURE; ISOMERISM; PHOTOCHEMISTRY; QUANTUM THEORY; ROTATION; SURFACE PROPERTY; THERMODYNAMICS;

ALKENES; AROMATICITY; DENSITY FUNCTIONAL CALCULATIONS; ELECTRONIC STRUCTURE; PHOTOCHEMISTRY;

ALKENES; CARBON; ELECTRONS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; ISOMERISM; QUANTUM THEORY; ROTATION; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 84880950620     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201300008     Document Type: Article

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