Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/21615
Share/Export:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Title

Atomic partition of the optical rotatory power of methylhydroperoxide

AuthorsSánchez, Marina; Ferraro, Marta B.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Sauer, Stephan P. A.
KeywordsChirality
Electric moments
HF calculations
Magnetic moments
Optical rotation
Organic compounds
Issue Date13-Feb-2008
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 128(6): 064318 (2008)
AbstractWe 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.
Description8 pages, 8 figures, 3 tables.-- PACS: 33.55.+b; 33.15.Bh; 33.15.Kr; 31.15.xr
Publisher version (URL)http://dx.doi.org/10.1063/1.2826351
URIhttp://hdl.handle.net/10261/21615
DOI10.1063/1.2826351
ISSN0021-9606
Appears in Collections:(IQM) Artículos

Files in This Item:
File Description SizeFormat
GetPDFServlet.pdf535,92 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work

SCOPUSTM   
Citations

9
checked on May 13, 2022

WEB OF SCIENCETM
Citations

10
checked on May 12, 2022

Page view(s)

316
checked on May 16, 2022

Download(s)

232
checked on May 16, 2022

Google ScholarTM

Check

Altmetric

Dimensions


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.