Title: Quantum chemical study of the electronic structure of the 1-methylene-3,5-didehydrobenzene triradical (C7H5)
Authors: Nguyen, HMT
Hue, TT
Peeters, Jozef
Nguyen, Minh Tho # ×
Issue Date: Mar-2005
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:404 issue:1-3 pages:150-155
Abstract: We investigated the electronic structure of 1-methylene-3,5-didehydrobenzene triradical (MDB, C7H5) containing a sigma(1)sigma(1) biradical benzene ring coupled with an exocyclic eta(1) CH2. MS-CASPT2(9,9)/ANO-L calculations reveal that MDB exhibits a low-spill doublet B-2(1) ((II)-I-2) ground state, followed by an open-shell doublet (2)A(2) state with a (2)A(2)-B-2(1) gap of 17 +/- 3 kcal mol(-1). The energy\ ordering of MDB is (kcal mol(-1)): (XB1)-B-2 (0) < A(2)A(2) (17) < a(4)A(2) (20) < (BB2)-B-2 (39) < b(4)A(1) (59) < C(2)A(1) (61) < (CB1)-B-4 (75) < d(4)B(2) (79). The doublet states are lower in energy than the quartets, violating Hund's rule, due to a coupling of the two unpaired sigma-electrons transforming the triradical into a radical. (C) 2005 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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