Pseudocyclacene electronic circuits - an ab initio treatment

Date

2003-01-03

Author

Türker, Burhan Lemi

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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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Citation Formats

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.