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Title: Electronic structure of zwitterionic diamino-meta-quinonoid molecules: identity of UV absorption bands
Authors: Delaere, David ×
Nam, PC
Nguyen, Minh Tho #
Issue Date: 2003
Series Title: Chemical Physics Letters vol:382 issue:3-4 pages:349-354
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
Abstract: Quantum chemical calculations using the multi-state multiconfigurational MS-CASPT2 method, in conjunction with the 6-31G(d,p) basis set, have been applied to investigate the electronic structure of the parent diamino-meta-quinonoid molecule containing a six-membered carbon ring coupled with two exocyclic C=O bonds situated in a meta position, along with two NH2 substituents. A particular attention has been paid to its electronic spectrum. Our results obtained using the MS-CASPT2 method do not agree with the recent CIS results by Sawicka et al. [Chem. Phys. Lett. 362 (2002) 527] on the identity of two observed UV absorption bands centered at 350 and 343 nm. A new interpretation on the origin of these bands is proposed. (C) 2003 Elsevier B.V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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