Article ID Journal Published Year Pages File Type
5389553 Chemical Physics Letters 2006 7 Pages PDF
Abstract
Quantum calculations are used to study changes of molecular electrostatic potentials (EPs) upon internal rotation in biphenyl. The conformational variations of EP values at nuclei and the changes in the spatial distribution of negative and positive EP domains allows to predict reactivity trends and charge transfer properties.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Conformational changes of the electrostatic potential of biphenyl: A theoretical study
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