About: Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Many covalently-bonded atoms of Groups IV-VII have regions of positive electrostatic potential (sigma-holes) opposite to the bonds, along their extensions. Through these positive regions, the atoms can interact highly directionally with negative sites. (Halogen bonding, in which the sigma-hole is on a Group VII atom, is an example of this, and we suggest that hydrogen bonding is as well.) The formation and observed properties of the resulting noncovalent complexes can be fully explained in terms of electrostatics/polarization plus dispersion as the driving forces; this straightforward interpretation is based largely upon physical observables - electrostatic potentials, geometries, interaction energies and electric fields. More elaborate interpretations, involving less physically-based methods and models, have also been advanced. In this paper, we try to reconcile some of these seemingly different approaches. Many covalently-bonded atoms of Groups IV-VII have regions of positive electrostatic potential (sigma-holes) opposite to the bonds, along their extensions. Through these positive regions, the atoms can interact highly directionally with negative sites. (Halogen bonding, in which the sigma-hole is on a Group VII atom, is an example of this, and we suggest that hydrogen bonding is as well.) The formation and observed properties of the resulting noncovalent complexes can be fully explained in terms of electrostatics/polarization plus dispersion as the driving forces; this straightforward interpretation is based largely upon physical observables - electrostatic potentials, geometries, interaction energies and electric fields. More elaborate interpretations, involving less physically-based methods and models, have also been advanced. In this paper, we try to reconcile some of these seemingly different approaches. (en)
Title	Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor) Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor) (en)
skos:prefLabel	Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor) Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor) (en)
skos:notation	RIV/61388963:_____/12:00385745!RIV13-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	SI
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Riley, Kevin Eugene
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	158321
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/12:00385745
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	halogen bonding; alpha-Hole bonding; hydrogen bonding; electrostatics/polarization; dispersion; electrostatic potentials (en)
http://linked.open.../riv/klicoveSlovo	electrostatic potentials halogen bonding hydrogen bonding alpha-Hole bonding electrostatics/polarization dispersion
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[A8A61B5A1BE3]
http://linked.open...i/riv/nazevZdroje	Computational and Theoretical Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	998
http://linked.open...iv/tvurceVysledku	Riley, Kevin Eugene Murray, J. S. Politzer, P. Bulat, F. A.
http://linked.open...ain/vavai/riv/wos	000310408000002
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	2210-271X
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.comptc.2012.06.007
is http://linked.open...avai/riv/vysledek of	Perspectives on halogen bonding and other sigma-hole interactions: Lex parsimoniae (Occam's Razor)

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