Why Is the L-Shaped Structure of X-2 center dot center dot center dot X-2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures?

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33152184" target="_blank" >RIV/61989592:15310/14:33152184 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/14:00429649

Výsledek na webu

<a href="http://pubs.acs.org/doi/pdf/10.1021/jp502648e" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/jp502648e</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp502648e" target="_blank" >10.1021/jp502648e</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Why Is the L-Shaped Structure of X-2 center dot center dot center dot X-2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures?

Popis výsledku v původním jazyce

Five different structures (L- and T-shaped (LS, TS), parallel (P), parallel-displaced (PD), and linear (L)) of (X-2)(2) dimers (X = F, Cl, Br, I, N) have been investigated at B97-D3, M06-2X, DFT-SAPT, and CCSD(T) levels. The Q(zz) component of the quadrupole moment of all dihalogens, which coincides with the main rotational axis of the symmetry of the molecule, has been shown to be positive, whereas that of dinitrogen is negative. All of these values correlate well with the most positive value of the electrostatic potential, which, for dihalogens, reflects the magnitude of the sigma-hole. The LS structure is the most stable structure for all dihalogen dimers. This trend is the most pronounced in the case of iodine and bromine; for dinitrogen dimer, theLS, TS, and PD structures are comparably stable. The dominant stabilization energy for dihalogen dimers is dispersion energy, followed by Coulomb energy. In the case of dinitrogen dimer, it is only the dispersion energy. At short distanc

Název v anglickém jazyce

Why Is the L-Shaped Structure of X-2 center dot center dot center dot X-2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures?

Popis výsledku anglicky

Five different structures (L- and T-shaped (LS, TS), parallel (P), parallel-displaced (PD), and linear (L)) of (X-2)(2) dimers (X = F, Cl, Br, I, N) have been investigated at B97-D3, M06-2X, DFT-SAPT, and CCSD(T) levels. The Q(zz) component of the quadrupole moment of all dihalogens, which coincides with the main rotational axis of the symmetry of the molecule, has been shown to be positive, whereas that of dinitrogen is negative. All of these values correlate well with the most positive value of the electrostatic potential, which, for dihalogens, reflects the magnitude of the sigma-hole. The LS structure is the most stable structure for all dihalogen dimers. This trend is the most pronounced in the case of iodine and bromine; for dinitrogen dimer, theLS, TS, and PD structures are comparably stable. The dominant stabilization energy for dihalogen dimers is dispersion energy, followed by Coulomb energy. In the case of dinitrogen dimer, it is only the dispersion energy. At short distanc

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

118

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

3846-3855

Kód UT WoS článku

000336772300015

EID výsledku v databázi Scopus

—