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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampLópez Castillo, Alejandro-
dc.contributor.authorunicampMorgon, Nelson Henrique-
dc.typeArtigopt_BR
dc.titleThe change in the nature of the chemical bond through hydrogen tunneling process in bn‐ethylaminept_BR
dc.contributor.authorLopez‐Castillo, Alejandro-
dc.contributor.authorMorgon, Nelson H.-
dc.subjectHidrogêniopt_BR
dc.subject.otherlanguageHydrogenpt_BR
dc.description.abstractThe change process in the nature of the chemical bond between BN single covalent (…H2B‐NH2) and coordinate covalent (…H2B‐NH3) bonds was studied considering the BN‐ethylamine molecule (NH2BH2NH3). This molecule is an inorganic ethylamine in which the C atoms were substituted by BN pairs and the B atom is in the center of molecule. The bond change process was studied by analyzing the variation of bond lengths, charge migration, bond orders, and orbital shapes along the hydrogen transfer reaction coordinate diagram (NH3BH2NH2 ↔ NH2BH3NH2≠ ↔ NH2BH2NH3). Hydrogen transfer occurs via a hydrogen tunneling process between the N atoms. The hydrogen tunneling process is similar to umbrella inversion on NH3, where the transition state (≠) is given by NH2BH3NH2 with C2v symmetry. Some parameters of this resonant tunneling process have been calculated and discussed along with the bond nature transformation process. The CCSD(T) calculation level was employed in the studies of the change in the nature of the chemical bond, this level of calculation could clearly to show the relative differences between single and coordinate covalent bonds due to a hydrogen tunneling process. The main motivation of this work was to consider the continuous interconversion between two different covalent bonds in a sole molecular system to help build the understanding the difference between a normal covalent B−N bond and a dative B−N bondpt_BR
dc.relation.ispartofChemistrySelectpt_BR
dc.publisher.cityWeinheimpt_BR
dc.publisher.countryAlemanhapt_BR
dc.publisherWileypt_BR
dc.date.issued2019-12-
dc.date.monthofcirculationDec.pt_BR
dc.language.isoengpt_BR
dc.description.volume4pt_BR
dc.description.issuenumber47pt_BR
dc.description.firstpage13867pt_BR
dc.description.lastpage13875pt_BR
dc.rightsFechadopt_BR
dc.sourceSCOPUSpt_BR
dc.identifier.issn2365-6549pt_BR
dc.identifier.doi10.1002/slct.201903664pt_BR
dc.identifier.urlhttps://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.201903664pt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPpt_BR
dc.description.sponsordocumentnumber306975/2013‐0pt_BR
dc.description.sponsordocumentnumber001pt_BR
dc.description.sponsordocumentnumber2019/12501‐0; 2011/51348‐1pt_BR
dc.date.available2020-05-13T17:28:17Z-
dc.date.accessioned2020-05-13T17:28:17Z-
dc.description.provenanceSubmitted by Susilene Barbosa da Silva (susilene@unicamp.br) on 2020-05-13T17:28:17Z No. of bitstreams: 0. Added 1 bitstream(s) on 2020-08-27T19:15:34Z : No. of bitstreams: 1 2-s2.0-85076724593.pdf: 2185298 bytes, checksum: 5fc1d2befbc4f3986efd968a301c34ee (MD5)en
dc.description.provenanceMade available in DSpace on 2020-05-13T17:28:17Z (GMT). No. of bitstreams: 0 Previous issue date: 2019-12en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/340809-
dc.contributor.departmentSem informaçãopt_BR
dc.contributor.departmentDepartamento de Físico-Químicapt_BR
dc.contributor.unidadeInstituto de químicapt_BR
dc.contributor.unidadeInstituto de químicapt_BR
dc.subject.keywordBN‐Ethylaminept_BR
dc.identifier.source2-s2.0-85076724593pt_BR
dc.creator.orcid0000-0001-9579-7005pt_BR
dc.creator.orcid0000-0002-8349-8179pt_BR
dc.type.formArtigopt_BR
dc.description.sponsorNoteThe authors acknowledged to Prof. Sergio E. Galembeck for fruitful discussions. We would like to acknowledge the financial support from Fundação de Amparo à Pesquisa de São Paulo (FAPESP) grants: 2019/12501‐0 and 2011/51348‐1; Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) grant: 306975/2013‐0 and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) grant: 001pt_BR
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