Ab Initio study of 2H nuclear quadrupole coupling constants in deuterated crystalline oxalic acid dehydrated polymorphs

dc.contributorSamaniego, C., College of Engineering and Technology, American University of the Middle East, East, P.O. BOX 220, Dasman, 15453, Kuwait; Rodríguez-Zavala, J.G., Departamento de Ciencias Exactas y Tecnologías, Centro Universitario de Los Lagos, Universidad de Guadalajara, Lagos de Moreno, Jalisco, Mexico; Tenorio, F.J., Departamento de Ciencias Exactas y Tecnologías, Centro Universitario de Los Lagos, Universidad de Guadalajara, Lagos de Moreno, Jalisco, Mexico; Flores-Moreno, R., Departamento de Química Centro Universitario de Ciencias Exactas e Ingenierías, Universidad de Guadalajara Blvd., Marcelino García Barragán Guadalajara, Jalisco, Mexico
dc.creatorSamaniego, C.
dc.creatorRodriguez-Zavala, J.G.
dc.creatorTenorio, F.J.
dc.creatorFlores-Moreno, R.
dc.date.accessioned2015-11-18T23:43:29Z
dc.date.accessioned2022-11-02T14:23:00Z
dc.date.available2015-11-18T23:43:29Z
dc.date.available2022-11-02T14:23:00Z
dc.date.created2015-11-18T23:43:29Z
dc.date.issued2013
dc.identifierhttp://hdl.handle.net/20.500.12104/62980
dc.identifier10.1080/15421406.2013.768500
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84877125557&partnerID=40&md5=671de20103d78e6e9f826f1a2acdd584
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4996971
dc.description.abstractWe report calculated 2H nuclear quadrupole coupling constants and asymmetry parameter in deuterated crystalline oxalic acid dihydrated polymorphs within a full-potential linear combination of Gaussian-type orbitals employing both Density Functional Theory and Hartree-Fock approximation. The Becke's hybrid exchange B3 and the Lee, Yang and Parr correlation functionals were employed. Their dependence with basis set, interelectronic correlation, structural changes and crystal field environment are reported. © 2013 Copyright Taylor and Francis Group, LLC.
dc.relationMolecular Crystals and Liquid Crystals
dc.relation575
dc.relation1
dc.relation188
dc.relation201
dc.relationScopus
dc.relationWOS
dc.titleAb Initio study of 2H nuclear quadrupole coupling constants in deuterated crystalline oxalic acid dehydrated polymorphs
dc.typeArticle


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