Article ID Journal Published Year Pages File Type
5388066 Chemical Physics Letters 2008 5 Pages PDF
Abstract
The n-π∗ and π-π∗ electronic transitions of mesoionic compounds in gas-phase and in DMSO have been calculated using the TD-DFT approach in combination with B3LYP and PBE1PBE hybrid functionals. The solvent effects have been included using the PCM method.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide
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