Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 758, Issue 1, Pages 17-20Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2005.06.006
Keywords
aniline; excited states structure; ab initio calculations
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Ab initio calculations at the CIS level of theory combined with several basis sets were performed to elucidate the geometry of the two lowest pi pi* singlet states of aniline. A global picture emerges from this study. The 6-31 + + G* basis set was the only one to give convergence for the S-1 and S-2 states while, for example, the CIS/6-31G* results refer to the S-2 state and the S, optimization does not converge. Aniline in the S, state is quinoidal; in the S2 state the ring expands relative to the ground state. Planar geometry is predicted for both states. (c) 2005 Elsevier B.V. All rights reserved.
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