(H 3N-BH 3) 4: The ammonia borane tetramer

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dc.citation.journalTitlePHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.contributor.authorGuerra, Doris
dc.contributor.authorDavid, Jorge
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:38:59Z
dc.date.available2021-03-23T21:38:59Z
dc.date.issued2012-01-01
dc.description.abstractFor this special edition of PCCP dealing with prediction of new molecules using quantum mechanical methods, we propose a structure for (H 3N-BH 3) 4, the isolated ammonia borane tetramer in gas phase, for which there are no experimental reports. The structure, belonging to the S 4 point group, was found at the MP2/6-311++G(d,p) level of theory; the total energy was computed at the CCSD(T) level including BSSE correction, affording a binding energy of 40.1 kcal mol -1. The tetramer is stabilized by a network of dihydrogen bonds. We study the stabilizing interactions via QTAIM, obtaining eight N-H d+? d-H-B bonding interactions characterized as hydrogen bonds by application of the Koch-Popelier rules; in addition, two highly controversial B-H d-? d-H-B interactions are also predicted by a topological analysis of the electron density. This journal is © 2012 the Owner Societies.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1359
dc.identifier.doi10.1039/c2cp41765k
dc.identifier.issn14639076spa
dc.identifier.issn14639084spa
dc.identifier.otherWOS;000310005700020
dc.identifier.otherPUBMED;22955473
dc.identifier.otherSCOPUS;2-s2.0-84867697343
dc.identifier.urihttp://hdl.handle.net/10784/27118
dc.language.isoengeng
dc.publisherROYAL SOC CHEMISTRY
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84867697343&doi=10.1039%2fc2cp41765k&partnerID=40&md5=2a085051aa944ff892e4ebf15cc9a317
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1463-9076
dc.sourcePHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.subject.keywordTHERMAL-DECOMPOSITIONeng
dc.subject.keywordDIHYDROGEN BONDeng
dc.subject.keywordELECTRON-DENSITYeng
dc.subject.keywordHYDROGEN-BONDSeng
dc.subject.keywordHIGH-PRESSUREeng
dc.subject.keywordBH3NH3eng
dc.subject.keywordMOLECULESeng
dc.subject.keywordDYNAMICSeng
dc.subject.keywordDIFFRACTIONeng
dc.subject.keywordGEOMETRYeng
dc.title(H 3N-BH 3) 4: The ammonia borane tetramereng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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