About: 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?     Goto   Sponge   NotDistinct   Permalink

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  • 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, the LS, 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 distances, the Coulomb (polarization) energy for dihalogen dimers is more attractive for the LS structure; at larger distances, the TS structure is more favorable, as dispersion and induction energies are systematically more stable for the TS structure. For all dimers and all distances, the long-range electrostatic energy covering the interactions of multipole moments is the most attractive for the TS structure. In the case of dihalogen dimers, the preference of the LS structure over the others, resulting from the concert action of Coulomb, dispersion, and induction energies, is explained by the presence of a a-hole. In the case of dinitrogen, comparable stability of LS, TS, and PD structures is obtained, as all are dominantly stabilized by dispersion energy.
  • 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, the LS, 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 distances, the Coulomb (polarization) energy for dihalogen dimers is more attractive for the LS structure; at larger distances, the TS structure is more favorable, as dispersion and induction energies are systematically more stable for the TS structure. For all dimers and all distances, the long-range electrostatic energy covering the interactions of multipole moments is the most attractive for the TS structure. In the case of dihalogen dimers, the preference of the LS structure over the others, resulting from the concert action of Coulomb, dispersion, and induction energies, is explained by the presence of a a-hole. In the case of dinitrogen, comparable stability of LS, TS, and PD structures is obtained, as all are dominantly stabilized by dispersion energy. (en)
Title
  • 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?
  • 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? (en)
skos:prefLabel
  • 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?
  • 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? (en)
skos:notation
  • RIV/61388963:_____/14:00429649!RIV15-GA0-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I, P(ED2.1.00/03.0058), P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika
  • 21
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 56199
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/14:00429649
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • distributed multipole analysis; density functional theory; consistent basis sets; correlated molecular calculations (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [4636D5CFEC2E]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 118
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Sedlák, Robert
  • Deepa, Palanisamy
http://linked.open...ain/vavai/riv/wos
  • 000336772300015
issn
  • 1089-5639
number of pages
http://bibframe.org/vocab/doi
  • 10.1021/jp502648e
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