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

Show simple item record Cukrowski, Ignacy 2015-08-18T05:44:14Z 2015-08-18T05:44:14Z 2015-08
dc.description.abstract Energy 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.embargo 2016-08-15 en_ZA
dc.description.librarian hb2015 en_ZA
dc.description.sponsorship National Research Foundation of South Africa (Grant No. 87777) and the University of Pretoria. en_ZA
dc.description.uri en_ZA
dc.identifier.citation Cukrowski, 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.issn 2210-271X
dc.identifier.other 10.1016/j.comptc.2015.04.018
dc.language.iso en en_ZA
dc.publisher Elsevier en_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.subject Interacting quantum atom en_ZA
dc.subject Interacting quantum fragments en_ZA
dc.subject Chemical bond en_ZA
dc.subject Steric clash en_ZA
dc.subject Intramolecular interaction en_ZA
dc.subject Biphenyl en_ZA
dc.title IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions en_ZA
dc.type Postprint Article en_ZA

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