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An ab initio treatment on some isomeric structures of a small pseudocyclacene
Date
2003-10-03
Author
Türker, Burhan Lemi
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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At the level of 6-31G (RHF) type ab initio calculations, some structures isomeric with the pseudocyclacene are considered. Some structures have the same or almost the same energy values. This situation causes the pseudocyclacene structure to be vague at the level of calculations.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/62397
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(03)00473-1
Collections
Department of Chemistry, Article