Assignment of the benzo-1,2:4,5-bis(1,3,2-dithiazolyl) ground state using the broken symmetry technique
Publication type: Journal Article
Publication date: 2006-08-01
scimago Q2
wos Q2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The broken symmetry (BS) solutions, obtained from various electronic structure calculations, are used to assign the ground state of the benzo-1,2:4,5-bis(1,3,2-dithiazolyl) molecule (BBDTA). In every case, the exchange between the BBDTA’s two 1,3,2-dithiazolyl paramagnetic centers is found to be antiferromagnetic leading to a singlet ground state. The Hartree–Fock values of the exchange parameter, J , are the smallest while the local density functional ones are the largest. As expected, the hybrid density functionals give intermediate values. The BS wavefunctions are also analyzed and Neese’s diradical character index, R BS , is found to range from 63.5% to 99.8%.
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Mattar S. M. Assignment of the benzo-1,2:4,5-bis(1,3,2-dithiazolyl) ground state using the broken symmetry technique // Chemical Physics Letters. 2006. Vol. 427. No. 4-6. pp. 438-442.
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Mattar S. M. Assignment of the benzo-1,2:4,5-bis(1,3,2-dithiazolyl) ground state using the broken symmetry technique // Chemical Physics Letters. 2006. Vol. 427. No. 4-6. pp. 438-442.
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TY - JOUR
DO - 10.1016/j.cplett.2006.06.093
UR - https://doi.org/10.1016/j.cplett.2006.06.093
TI - Assignment of the benzo-1,2:4,5-bis(1,3,2-dithiazolyl) ground state using the broken symmetry technique
T2 - Chemical Physics Letters
AU - Mattar, S. M.
PY - 2006
DA - 2006/08/01
PB - Elsevier
SP - 438-442
IS - 4-6
VL - 427
SN - 0009-2614
SN - 1873-4448
ER -
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@article{2006_Mattar,
author = {S. M. Mattar},
title = {Assignment of the benzo-1,2:4,5-bis(1,3,2-dithiazolyl) ground state using the broken symmetry technique},
journal = {Chemical Physics Letters},
year = {2006},
volume = {427},
publisher = {Elsevier},
month = {aug},
url = {https://doi.org/10.1016/j.cplett.2006.06.093},
number = {4-6},
pages = {438--442},
doi = {10.1016/j.cplett.2006.06.093}
}
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MLA
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Mattar, S. M.. “Assignment of the benzo-1,2:4,5-bis(1,3,2-dithiazolyl) ground state using the broken symmetry technique.” Chemical Physics Letters, vol. 427, no. 4-6, Aug. 2006, pp. 438-442. https://doi.org/10.1016/j.cplett.2006.06.093.