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| rdf:type
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| Description
| - The stabilisation energies of five ionic and neutral organic crystal structures containing various halogen bonds (I...I, Br...Br, I...Br, I...S and Br...S) were calculated using the DFT-D3 method (B97D/def2-QZVP). Besides them, the ionic I-3(-)...I-2 and neutral I-2...I-2, complexes (in the crystal geometries) were also studied. The nature of the bonds was deduced from the electrostatic potential evaluated for all subsystems. In almost all the cases, the sigma-hole was positive; it was negative only for the ionic I-3(-) system (although more positive than the respective belt value). The strongest halogen bonds were those that involved iodine as a halogen-bond donor and acceptor. Among ionic X...I-3(-) and neutral X...I-2 and X...Y dimers, the neutral X...I-2 complexes were, surprisingly enough, the most stable; the highest stabilisation energy of 13.8 kcal mol(-1) was found for the I-2...1,3-dithiole-2-thione-4-carboxylic acid complex. The stabilisation energies of the ionic I-3(-)...I-2 and neutral I-2...1,3-dithiole-2-thione-4-carboxylic acid (20.2 and 20.42 kcal mol(-1), respectively) complexes are very high, which is explained by the favourable geometrical arrangement, allowing the formation of a strong halogen bond. An I...I halogen bond also exists in the neutral I-2...I-2 complex, having only moderate stabilisation energy (3.9 kcal mol(-1)). This stabilisation energy was, however, shown to be close to that in the optimal gas-phase L-shaped I-2...I-2 complex. In all the cases, the dispersion energy is important and comparable to electrostatic energy. Only in strong halogen bonds (e.g. I-3(-)...I-2), the electrostatic energy becomes dominant.
- The stabilisation energies of five ionic and neutral organic crystal structures containing various halogen bonds (I...I, Br...Br, I...Br, I...S and Br...S) were calculated using the DFT-D3 method (B97D/def2-QZVP). Besides them, the ionic I-3(-)...I-2 and neutral I-2...I-2, complexes (in the crystal geometries) were also studied. The nature of the bonds was deduced from the electrostatic potential evaluated for all subsystems. In almost all the cases, the sigma-hole was positive; it was negative only for the ionic I-3(-) system (although more positive than the respective belt value). The strongest halogen bonds were those that involved iodine as a halogen-bond donor and acceptor. Among ionic X...I-3(-) and neutral X...I-2 and X...Y dimers, the neutral X...I-2 complexes were, surprisingly enough, the most stable; the highest stabilisation energy of 13.8 kcal mol(-1) was found for the I-2...1,3-dithiole-2-thione-4-carboxylic acid complex. The stabilisation energies of the ionic I-3(-)...I-2 and neutral I-2...1,3-dithiole-2-thione-4-carboxylic acid (20.2 and 20.42 kcal mol(-1), respectively) complexes are very high, which is explained by the favourable geometrical arrangement, allowing the formation of a strong halogen bond. An I...I halogen bond also exists in the neutral I-2...I-2 complex, having only moderate stabilisation energy (3.9 kcal mol(-1)). This stabilisation energy was, however, shown to be close to that in the optimal gas-phase L-shaped I-2...I-2 complex. In all the cases, the dispersion energy is important and comparable to electrostatic energy. Only in strong halogen bonds (e.g. I-3(-)...I-2), the electrostatic energy becomes dominant. (en)
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| Title
| - Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study
- Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study (en)
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| skos:prefLabel
| - Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study
- Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study (en)
|
| skos:notation
| - RIV/61388963:_____/14:00427593!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)
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| http://linked.open...iv/cisloPeriodika
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| 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
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/14:00427593
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| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - hydrogen-bonds; noncovalent interactions; sigma-hole (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| - Physical Chemistry Chemical Physics
|
| 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
| |
| http://linked.open...iv/tvurceVysledku
| - Hobza, Pavel
- Deepa, Palanisamy
- Kolandaivel, P.
- Pandiyan, B. V.
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| http://linked.open...ain/vavai/riv/wos
| |
| issn
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| number of pages
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| http://bibframe.org/vocab/doi
| |
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