Design of Carborane Molecular Architectures via Electronic Structure Computations
Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of polycarborane architectures through assembly of molecular units. Aspects considered were (i) the striking modification of geometrical parameters through substitution, (ii) en...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2009-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2009/292393 |
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| _version_ | 1850168647782236160 |
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| author | Josep M. Oliva Luis Serrano-Andrés Douglas J. Klein Paul von Ragué Schleyer Josef Michl |
| author_facet | Josep M. Oliva Luis Serrano-Andrés Douglas J. Klein Paul von Ragué Schleyer Josef Michl |
| author_sort | Josep M. Oliva |
| collection | DOAJ |
| description | Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of polycarborane architectures through assembly of molecular units. Aspects considered were (i) the striking modification of geometrical parameters through substitution, (ii) endohedral carboranes and proposed ejection mechanisms for energy/ion/atom/energy storage/transport, (iii) the excited state character in single and dimeric molecular units, and (iv) higher architectural constructs. A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and improve future photoenergy processes. |
| format | Article |
| id | doaj-art-a29242686b3a4daa85b138b2b7eb3891 |
| institution | OA Journals |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2009-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-a29242686b3a4daa85b138b2b7eb38912025-08-20T02:20:55ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2009-01-01200910.1155/2009/292393292393Design of Carborane Molecular Architectures via Electronic Structure ComputationsJosep M. Oliva0Luis Serrano-Andrés1Douglas J. Klein2Paul von Ragué Schleyer3Josef Michl4Department of Structure, Energy and Chemical Reactivity, Instituto de Química-Física Rocasolano—CSIC, 28006 Madrid, SpainInstitut de Ciència Molecular, Universitat de València, 46071 Valencia, SpainDepartment of Marine Sciences, Texas A&M University at Galveston, Galveston, TX 77553-1675, USACenter for Computational Chemistry, Department of Chemistry, University of Georgia, Athens, GA 30602, USAInstitute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague 6, Czech RepublicQuantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of polycarborane architectures through assembly of molecular units. Aspects considered were (i) the striking modification of geometrical parameters through substitution, (ii) endohedral carboranes and proposed ejection mechanisms for energy/ion/atom/energy storage/transport, (iii) the excited state character in single and dimeric molecular units, and (iv) higher architectural constructs. A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and improve future photoenergy processes.http://dx.doi.org/10.1155/2009/292393 |
| spellingShingle | Josep M. Oliva Luis Serrano-Andrés Douglas J. Klein Paul von Ragué Schleyer Josef Michl Design of Carborane Molecular Architectures via Electronic Structure Computations International Journal of Photoenergy |
| title | Design of Carborane Molecular Architectures via Electronic Structure Computations |
| title_full | Design of Carborane Molecular Architectures via Electronic Structure Computations |
| title_fullStr | Design of Carborane Molecular Architectures via Electronic Structure Computations |
| title_full_unstemmed | Design of Carborane Molecular Architectures via Electronic Structure Computations |
| title_short | Design of Carborane Molecular Architectures via Electronic Structure Computations |
| title_sort | design of carborane molecular architectures via electronic structure computations |
| url | http://dx.doi.org/10.1155/2009/292393 |
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