IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions

dc.contributor.authorCukrowski, Ignacy
dc.contributor.emailignacy.cukrowski@up.ac.zaen_ZA
dc.date.accessioned2015-08-18T05:44:14Z
dc.date.available2015-08-18T05:44:14Z
dc.date.issued2015-08
dc.description.abstractEnergy of intramolecular interaction cannot be measured experimentally. Deeply-rooted in the Interacting Quantum Atoms framework, expressions for a fragment attributed molecular system energy change (FAMSEC) are proposed and implemented to quantify energy contribution made by a molecular fragment G ¼ fA; Bg made of interacting atoms. A classical nature of (i) N H (in protonated ethylenediamine, Hen) and O H (in protonated ethanolamine, Hea) and (ii) O O (in eclipsed glycol, gc) was fully recovered and their origin explored; N H and O H stabilize respective molecules locally, local-FAMSEC, and globally, mol-FAMSEC (opposite applies to O O in gc). Higher energy of planar biphenyl (bph) was attributed to (i) C-atoms linking the rings due to an unfavorable change in interactions with all atoms of bph and (ii) increase in self-atomic energies of the remaining C-atoms of the bph bay. Considering ortho-hydrogens, they (i) do not conform to steric clash, (ii) resemble stabilizing interactions in Hen and Hea and (iii) follow changes in physical properties (on interaction formation) found for heteroatoms in Hen and Hea (opposite was found for O-atoms in gc). Moreover, the mol-FAMSEC term (i) accounts to some extent, although indirectly, for the geometric deformation energy of all atoms not involved in the intramolecular interaction, (ii) equally applies to any kind of (de)stabilizing or QTAIM (non)bonded interaction, and (iii) can equally be used for any size of a molecular fragment (e.g. functional groups) as well as for intermolecular interactions.en_ZA
dc.description.embargo2016-08-15en_ZA
dc.description.librarianhb2015en_ZA
dc.description.sponsorshipNational Research Foundation of South Africa (Grant No. 87777) and the University of Pretoria.en_ZA
dc.description.urihttp://www.elsevier.com/locate/comptcen_ZA
dc.identifier.citationCukrowski, I 2015, 'IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions', Computational and Theoretical Chemistry, vol.1066, pp. 62-75.en_ZA
dc.identifier.issn2210-271X
dc.identifier.other10.1016/j.comptc.2015.04.018
dc.identifier.urihttp://hdl.handle.net/2263/49359
dc.language.isoenen_ZA
dc.publisherElsevieren_ZA
dc.rights© 2015 Elsevier B.V. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Computational and Theoretical Chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational and Theoretical Chemistry, vol. 1066, pp. 62-75, 2015. doi :10.1016/j.comptc.2015.04.018.en_ZA
dc.subjectInteracting quantum atomen_ZA
dc.subjectInteracting quantum fragmentsen_ZA
dc.subjectChemical bonden_ZA
dc.subjectSteric clashen_ZA
dc.subjectIntramolecular interactionen_ZA
dc.subjectBiphenylen_ZA
dc.titleIQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactionsen_ZA
dc.typePostprint Articleen_ZA

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