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Pseudocyclacene electronic circuits - an ab initio treatment
Date
2003-01-03
Author
Türker, Burhan Lemi
Metadata
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Pseudocyclacene structure has been considered for ab initio type calculations (3-21G and 6-31G). The unrestricted Hartree-Fock approach was used throughout the calculations. The pseudocyclacene structure having cyclobutadienic peripheral circuits is estimated to be more stable by 3-21G and 6-31G type calculations. Although, 3-21G type calculations predict discernible stability of transoid form over cisoid form, the 6-31G type cannot differentiate in between these two forms. On the other hand, the total energy calculations at 3-21G and 6-3 1 G levels with MP2 approach point to the biradicalic transoid form to be more stable than the others. (C) 2002 Elsevier Science, B.V. All rights reserved.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/62318
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(02)00588-2
Collections
Department of Chemistry, Article
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B. L. Türker, “Pseudocyclacene electronic circuits - an ab initio treatment,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, pp. 87–92, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62318.