Design of Carborane Molecular Architectures via Electronic Structure Computations
Joint Authors
Oliva, Josep M.
Serrano-Andrés, Luis
Klein, Douglas J.
Schleyer, Paul von Ragué
Michl, Josef
Source
International Journal of Photoenergy
Issue
Vol. 2009, Issue 2009 (31 Dec. 2009), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2009-11-16
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Oliva, Josep M.& Serrano-Andrés, Luis& Klein, Douglas J.& Schleyer, Paul von Ragué& Michl, Josef. 2009. Design of Carborane Molecular Architectures via Electronic Structure Computations. International Journal of Photoenergy،Vol. 2009, no. 2009, pp.1-9.
https://search.emarefa.net/detail/BIM-988551
Modern Language Association (MLA)
Oliva, Josep M.…[et al.]. Design of Carborane Molecular Architectures via Electronic Structure Computations. International Journal of Photoenergy No. 2009 (2009), pp.1-9.
https://search.emarefa.net/detail/BIM-988551
American Medical Association (AMA)
Oliva, Josep M.& Serrano-Andrés, Luis& Klein, Douglas J.& Schleyer, Paul von Ragué& Michl, Josef. Design of Carborane Molecular Architectures via Electronic Structure Computations. International Journal of Photoenergy. 2009. Vol. 2009, no. 2009, pp.1-9.
https://search.emarefa.net/detail/BIM-988551
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-988551