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?

Result code in 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>
Alternative codes found
RIV/61388963:_____/14:00429649
Result on the web
<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>

Result language
angličtina
Original language name
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?
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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