Journal
CHEMICAL PHYSICS LETTERS
Volume 362, Issue 5-6, Pages 527-533Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)01078-3
Keywords
-
Ask authors/readers for more resources
Zwitterionic and canonical isomers of a novel quinonoid species were studied using second-order Moller-Plesset perturbation theory with 6-31+G**+5(sp)4d basis sets. An experimental report on the zwitterion being the most stable isomer was confirmed. In particular, the zwitterionic isomer is lower than the lowest canonical tautomer by 1.42 kcal/ mol. Binding an electron to all isomers studied was considered, and the corresponding anionic species were studied. The lowest neutral isomer (zwitterion) forms a stable dipole-bound anion as do three out of four canonical isomers. However, the electron binding energy estimated for the zwitterion (521 cm(-1)) is the largest among all tautomers. (C) 2002 Elsevier Science B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available