Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds | Zendy

Nicolás M. Rendtorff | Zendy; Enrique A. Castro | Zendy

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Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds

Author(s) -

Nicolás M. Rendtorff,

Enrique A. Castro

Publication year - 2003

Publication title -

the scientific world journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.453

H-Index - 93

eISSN - 2356-6140

pISSN - 1537-744X

DOI - 10.1100/tsw.2003.48

Subject(s) - diborane , complement (music) , molecular mechanics , order (exchange) , computational chemistry , computer science , sort , thermodynamics , chemistry , physics , information retrieval , molecular dynamics , organic chemistry , boron , biochemistry , finance , complementation , economics , gene , phenotype

The results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the issue related to the relative stabilities of the 1,1- vs. 1,2-isomers. Through the employment of the molecular mechanics method, characteristic distances and angles are given and they are compared with available experimental data. In order to rationalize the results, the different energy components are discussed in a comparative fashion. We find a rather satisfactory agreement between theoretical and experimental data. Some possible future extensions are pointed out to complement this sort of analysis.

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