About: Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths

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About: Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1002/chem.201402177
Description	Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in Molecules (QTAIM) is popular; however, “misinterpretations” of the QTAIM analysis are also very frequent. In this contribution the chemical relevance of the bond path as one of the key topological entities emerging from the QTAIM’s topological analysis of the one-electron density is reconsidered. The role of nuclear vibrations on the topological analysis is investigated demonstrating that the bond paths are not indicators of chemical bonds. Also, it is argued that the detection of the bond paths is not necessary for the “interaction” to be present between two atoms in a molecule. The conceptual disentanglement of chemical bonds/interactions from the bonds paths, which are alternatively termed “line paths” in this contribution, dismisses many superficial inconsistencies. Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in Molecules (QTAIM) is popular; however, “misinterpretations” of the QTAIM analysis are also very frequent. In this contribution the chemical relevance of the bond path as one of the key topological entities emerging from the QTAIM’s topological analysis of the one-electron density is reconsidered. The role of nuclear vibrations on the topological analysis is investigated demonstrating that the bond paths are not indicators of chemical bonds. Also, it is argued that the detection of the bond paths is not necessary for the “interaction” to be present between two atoms in a molecule. The conceptual disentanglement of chemical bonds/interactions from the bonds paths, which are alternatively termed “line paths” in this contribution, dismisses many superficial inconsistencies. (en)
Title	Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths (en)
skos:prefLabel	Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths (en)
skos:notation	RIV/00216224:14310/14:00073654!RIV15-MSM-14310___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(EE2.3.30.0009), P(GAP206/12/0539)
http://linked.open...iv/cisloPeriodika	32
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Marek, Radek Foroutannejad, Cina
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	50775
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/14:00073654
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Quantum theory of atoms in molecules; bond paths; chemical bond (en)
http://linked.open.../riv/klicoveSlovo	bond paths Quantum theory of atoms in molecules chemical bond
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[65BC1C9F8501]
http://linked.open...i/riv/nazevZdroje	Chemistry - A European Journal
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology Structure and dynamics of transition-metal complexes and their interaction with cavitands Employment of Newly Graduated Doctors of Science for Scientific Excellence
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	20
http://linked.open...iv/tvurceVysledku	Marek, Radek Foroutannejad, Cina Shahbazian, Shant
http://linked.open...ain/vavai/riv/wos	000340257000040
issn	0947-6539
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/chem.201402177
http://localhost/t...ganizacniJednotka	14310

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