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A theoretical study on the isomerization of dicarba-closo-dodecaboranes
Date
2003-08-01
Author
Türker, Burhan Lemi
Metadata
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Within the limitations of AM1 (RHF) type semiempirical molecular orbital calculations, 1,2-; 1,7- and 1,12-dicarba-closo-dodecaboranes were considered. Their isomerization transition state geometries were determined and vibrational spectra for the transition states were obtained by using quadratic synchronous change method.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/62277
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(03)00242-2
Collections
Department of Chemistry, Article