Design of Carborane Molecular Architectures via Electronic Structure Computations

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: Josep M. Oliva, Luis Serrano-Andrés, Douglas J. Klein, Paul von Ragué Schleyer, Josef Michl
Format: Article
Language:English
Published: Hindawi Limited 2009-01-01
Series:International Journal of Photoenergy
Online Access:http://dx.doi.org/10.1155/2009/292393
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spelling doaj-a29242686b3a4daa85b138b2b7eb38912020-11-24T23:54:02ZengHindawi LimitedInternational 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
collection DOAJ
language English
format Article
sources DOAJ
author Josep M. Oliva
Luis Serrano-Andrés
Douglas J. Klein
Paul von Ragué Schleyer
Josef Michl
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
author_facet Josep M. Oliva
Luis Serrano-Andrés
Douglas J. Klein
Paul von Ragué Schleyer
Josef Michl
author_sort Josep M. Oliva
title Design of Carborane Molecular Architectures via Electronic Structure Computations
title_short 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_sort design of carborane molecular architectures via electronic structure computations
publisher Hindawi Limited
series International Journal of Photoenergy
issn 1110-662X
1687-529X
publishDate 2009-01-01
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.
url http://dx.doi.org/10.1155/2009/292393
work_keys_str_mv AT josepmoliva designofcarboranemoleculararchitecturesviaelectronicstructurecomputations
AT luisserranoandres designofcarboranemoleculararchitecturesviaelectronicstructurecomputations
AT douglasjklein designofcarboranemoleculararchitecturesviaelectronicstructurecomputations
AT paulvonragueschleyer designofcarboranemoleculararchitecturesviaelectronicstructurecomputations
AT josefmichl designofcarboranemoleculararchitecturesviaelectronicstructurecomputations
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