Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme

dc.contributor.authorDe Lange, Jurgens Hendrik
dc.contributor.authorCukrowski, Ignacy
dc.contributor.emailignacy.cukrowski@up.ac.zaen
dc.date.accessioned2017-06-27T07:40:57Z
dc.date.issued2017-05en
dc.description.abstractA novel approach for calculating deformation densities is presented, which enables to calculate the deformation density resulting from a change between two chemical states, typically conformers, without the need for radical fragments. The Fragment, Atom, Localized, Delocalized, and Interatomic (FALDI) charge density decomposition scheme is introduced, which is applicable to static electron densities (FALDI-ED), conformational deformation densities (FALDI-DD) as well as orthodox fragment-based deformation densities. The formation of an intramolecular NH⋅⋅⋅N interaction in protonated ethylene diamine is used as a case study where the FALDI-based conformational deformation densities (with atomic or fragment resolution) are compared with an orthodox EDA-based approach. Atomic and fragment deformation densities revealed in real-space details that (i) pointed at the origin of density changes associated with the intramolecular H-bond formation and (ii) fully support the IUPAC H-bond representation. The FALDI scheme is equally applicable to intra- and intermolecular interactions.en_ZA
dc.description.departmentChemistryen
dc.description.embargo2018-05-15
dc.description.sponsorshipNational Research Foundation of South Africa and University of Pretoria.en
dc.description.urihttp://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987Xen
dc.identifier.citationDe Lange, J.H. & Cukrowski, I. 2017, 'Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme', Journal of Computational Chemistry, vol. 38, no. 13, pp. 981-997.en
dc.identifier.issn1096-987X (online)en
dc.identifier.issn0192-8651 (print)en
dc.identifier.other10.1002/jcc.24772en
dc.identifier.urihttp://hdl.handle.net/2263/61112
dc.language.isoEnglishen
dc.publisherWileyen
dc.rights© 2017 Wiley Periodicals, Inc. This is the pre-peer reviewed version of the following article : 'Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme', Journal of Computational Chemistry, vol. 38, no. 13, pp. 981-997, 2017. doi : 10.1002/jcc.24772. The definite version is available at : http://onlinelibrary.wiley.comjournal/10.1111/(ISSN)1365-2729.en
dc.subjectDeformation densityen
dc.subjectFragment, atom, localized, delocalized, and interatomic (FALDI)en
dc.subjectFALDI charge density decomposition schemeen
dc.subjectDomain averaged Fermi hole (DAFH)en
dc.subjectIntramolecular interactionsen
dc.subjectComputational chemistryen
dc.titleToward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition schemeen
dc.typePostprint Articleen

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