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

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dc.contributor.author De Lange, Jurgens Hendrik
dc.contributor.author Cukrowski, Ignacy
dc.date.accessioned 2017-06-27T07:40:57Z
dc.date.issued 2017-05 en
dc.description.abstract A 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.department Chemistry en
dc.description.embargo 2018-05-15
dc.description.sponsorship National Research Foundation of South Africa and University of Pretoria. en
dc.description.uri http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X en
dc.identifier.citation De 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.issn 1096-987X (online) en
dc.identifier.issn 0192-8651 (print) en
dc.identifier.other 10.1002/jcc.24772 en
dc.identifier.uri http://hdl.handle.net/2263/61112
dc.language.iso English en
dc.publisher Wiley en
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.subject Deformation density en
dc.subject Fragment, atom, localized, delocalized, and interatomic (FALDI) en
dc.subject FALDI charge density decomposition scheme en
dc.subject Domain averaged Fermi hole (DAFH) en
dc.subject Intramolecular interactions en
dc.subject Computational chemistry en
dc.title Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme en
dc.type Postprint Article en


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