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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00385745" target="_blank" >RIV/61388963:_____/12:00385745 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.comptc.2012.06.007" target="_blank" >http://dx.doi.org/10.1016/j.comptc.2012.06.007</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.comptc.2012.06.007" target="_blank" >10.1016/j.comptc.2012.06.007</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

—

Svazek periodika

998

Číslo periodika v rámci svazku

SI

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

2-8

Kód UT WoS článku

000310408000002

EID výsledku v databázi Scopus

—