Atomic partition of the optical rotatory power of methylhydroperoxide

8 pages, 8 figures, 3 tables.-- PACS: 33.55.+b; 33.15.Bh; 33.15.Kr; 31.15.xr

Bibliographic Details
Authors: Sánchez, Marina, Ferraro, Marta B., Alkorta, Ibon, Elguero, José, Sauer, Stephan P. A.
Format: article
Publication Date:2008
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/21615
Online Access:http://hdl.handle.net/10261/21615
Access Level:Open access
Keyword:Chirality
Electric moments
HF calculations
Magnetic moments
Optical rotation
Organic compounds
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spelling Atomic partition of the optical rotatory power of methylhydroperoxideSánchez, MarinaFerraro, Marta B.Alkorta, IbonElguero, JoséSauer, Stephan P. A.ChiralityElectric momentsHF calculationsMagnetic momentsOptical rotationOrganic compounds8 pages, 8 figures, 3 tables.-- PACS: 33.55.+b; 33.15.Bh; 33.15.Kr; 31.15.xrWe applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit.This work was carried out with financial support from the Ministerio de Ciencia y Tecnología of Spain (Project No. CTQ2006-14487-C02-01/BQU ) and Comunidad Autónoma de Madrid (Project MADRISOLAR, Ref. S-0505/PPQ/ 0225). Thanks are given to the CTI (CSIC) and DCSC for allocation of computer time. M.S. thanks the IQM for the financial support while visiting this institution. Financial support from Universidad de Buenos Aires, CONICET, and from the Danish Research Council (FNU) is gratefully acknowledged.Peer reviewedAmerican Institute of Physics201020102008info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501548777 bytesapplication/pdfhttp://hdl.handle.net/10261/21615reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1063/1.2826351info:eu-repo/semantics/openAccessoai:digital.csic.es:10261/216152026-05-22T06:33:51Z
dc.title.none.fl_str_mv Atomic partition of the optical rotatory power of methylhydroperoxide
title Atomic partition of the optical rotatory power of methylhydroperoxide
spellingShingle Atomic partition of the optical rotatory power of methylhydroperoxide
Sánchez, Marina
Chirality
Electric moments
HF calculations
Magnetic moments
Optical rotation
Organic compounds
title_short Atomic partition of the optical rotatory power of methylhydroperoxide
title_full Atomic partition of the optical rotatory power of methylhydroperoxide
title_fullStr Atomic partition of the optical rotatory power of methylhydroperoxide
title_full_unstemmed Atomic partition of the optical rotatory power of methylhydroperoxide
title_sort Atomic partition of the optical rotatory power of methylhydroperoxide
dc.creator.none.fl_str_mv Sánchez, Marina
Ferraro, Marta B.
Alkorta, Ibon
Elguero, José
Sauer, Stephan P. A.
author Sánchez, Marina
author_facet Sánchez, Marina
Ferraro, Marta B.
Alkorta, Ibon
Elguero, José
Sauer, Stephan P. A.
author_role author
author2 Ferraro, Marta B.
Alkorta, Ibon
Elguero, José
Sauer, Stephan P. A.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Chirality
Electric moments
HF calculations
Magnetic moments
Optical rotation
Organic compounds
topic Chirality
Electric moments
HF calculations
Magnetic moments
Optical rotation
Organic compounds
description 8 pages, 8 figures, 3 tables.-- PACS: 33.55.+b; 33.15.Bh; 33.15.Kr; 31.15.xr
publishDate 2008
dc.date.none.fl_str_mv 2008
2010
2010
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/21615
url http://hdl.handle.net/10261/21615
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1063/1.2826351
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 548777 bytes
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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