A theoretical study on the isomerization of dicarba-closo-dodecaboranes

Date

2003-08-01

Author

Türker, Burhan Lemi

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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

Citation Formats

B. L. Türker, “A theoretical study on the isomerization of dicarba-closo-dodecaboranes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 631, pp. 181–187, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62277.