| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382337 | Chemical Physics Letters | 2012 | 7 Pages |
Abstract
⺠Lower energetic splitting between SP & MC isomers when using a larger DFT basis set. ⺠MC conformers strongly stabilized in solvents, their dipole moments enhanced than SP. ⺠Partial atomic charges & bond lengths predict quinoid and not zwitterionic form for MC. ⺠The more flexible MC forms have higher entropies & lower free energies than in SP.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ganesh Balasubramanian, Joachim Schulte, Florian Müller-Plathe, Michael C. Böhm,