Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds
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 t...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Wiley
2003-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1100/tsw.2003.48 |
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| _version_ | 1832558270026350592 |
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| author | N. Rendtorff E. A. Castro |
| author_facet | N. Rendtorff E. A. Castro |
| author_sort | N. Rendtorff |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-bb59f34abcb547fc9bf8dbf8a56399f7 |
| institution | Kabale University |
| issn | 1537-744X |
| language | English |
| publishDate | 2003-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-bb59f34abcb547fc9bf8dbf8a56399f72025-02-03T01:32:49ZengWileyThe Scientific World Journal1537-744X2003-01-01363663910.1100/tsw.2003.48Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) CompoundsN. Rendtorff0E. A. Castro1CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, La Plata 1900, Buenos Aires, ArgentinaCEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, La Plata 1900, Buenos Aires, ArgentinaThe 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.http://dx.doi.org/10.1100/tsw.2003.48 |
| spellingShingle | N. Rendtorff E. A. Castro Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds The Scientific World Journal |
| title | Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds |
| title_full | Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds |
| title_fullStr | Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds |
| title_full_unstemmed | Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds |
| title_short | Molecular Mechanics Study of the Cyclic and Unsymmetric Diborane(4) Compounds |
| title_sort | molecular mechanics study of the cyclic and unsymmetric diborane 4 compounds |
| url | http://dx.doi.org/10.1100/tsw.2003.48 |
| work_keys_str_mv | AT nrendtorff molecularmechanicsstudyofthecyclicandunsymmetricdiborane4compounds AT eacastro molecularmechanicsstudyofthecyclicandunsymmetricdiborane4compounds |