Water: new aspect of hydrogen bonding in the solid state
Аутори
Milovanović, Milan R.Stanković, Ivana M.
Živković, Jelena
Ninković, Dragan
Hall, Michael B.
Zarić, Snežana
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
All water–water contacts in the crystal structures from the Cambridge Structural
Database with dOO 4.0 A˚ have been found. These contacts were analysed on
the basis of their geometries and interaction energies from CCSD(T)/CBS
calculations. The results show 6729 attractive water–water contacts, of which
4717 are classical hydrogen bonds (dOH 3.0 A˚ and 120 ) with most being
stronger than 3.3 kcal mol 1
. Beyond the region of these hydrogen bonds,
there is a large number of attractive interactions (2062). The majority are
antiparallel dipolar interactions, where the O—H bonds of two water molecules
lying in parallel planes are oriented antiparallel to each other. Developing
geometric criteria for these antiparallel dipoles ( 1, 2 160 , 80 140 and
THOHO > 40 ) yielded 1282 attractive contacts. The interaction energies of these
antiparallel oriented water molecules are up to 4.7 kcal mol 1
, while most of
the contacts have interaction energies in the rang...e 0.9 to 2.1 kcal mol 1
. This
study suggests that the geometric criteria for defining attractive water–water
interactions should be broader than the classical hydrogen-bonding criteria, a
change that may reveal undiscovered and unappreciated interactions controlling
molecular structure and chemistry
Кључне речи:
water / hydrogen bonds / antiparallel interactions / ab initio calculationsИзвор:
IUCrJ, 2022, 9, 639-647Издавач:
- International Union of Crystallography (IUCr)
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
DOI: 10.1107/S2052252522006728
ISSN: 2052-2525
PubMed: 36071797
WoS: 000852551800014
[ Google Scholar ]Институција/група
IHTMTY - JOUR AU - Milovanović, Milan R. AU - Stanković, Ivana M. AU - Živković, Jelena AU - Ninković, Dragan AU - Hall, Michael B. AU - Zarić, Snežana PY - 2022 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/5326 AB - All water–water contacts in the crystal structures from the Cambridge Structural Database with dOO 4.0 A˚ have been found. These contacts were analysed on the basis of their geometries and interaction energies from CCSD(T)/CBS calculations. The results show 6729 attractive water–water contacts, of which 4717 are classical hydrogen bonds (dOH 3.0 A˚ and 120 ) with most being stronger than 3.3 kcal mol 1 . Beyond the region of these hydrogen bonds, there is a large number of attractive interactions (2062). The majority are antiparallel dipolar interactions, where the O—H bonds of two water molecules lying in parallel planes are oriented antiparallel to each other. Developing geometric criteria for these antiparallel dipoles ( 1, 2 160 , 80 140 and THOHO > 40 ) yielded 1282 attractive contacts. The interaction energies of these antiparallel oriented water molecules are up to 4.7 kcal mol 1 , while most of the contacts have interaction energies in the range 0.9 to 2.1 kcal mol 1 . This study suggests that the geometric criteria for defining attractive water–water interactions should be broader than the classical hydrogen-bonding criteria, a change that may reveal undiscovered and unappreciated interactions controlling molecular structure and chemistry PB - International Union of Crystallography (IUCr) T2 - IUCrJ T1 - Water: new aspect of hydrogen bonding in the solid state VL - 9 SP - 639 EP - 647 DO - 10.1107/S2052252522006728 ER -
@article{ author = "Milovanović, Milan R. and Stanković, Ivana M. and Živković, Jelena and Ninković, Dragan and Hall, Michael B. and Zarić, Snežana", year = "2022", abstract = "All water–water contacts in the crystal structures from the Cambridge Structural Database with dOO 4.0 A˚ have been found. These contacts were analysed on the basis of their geometries and interaction energies from CCSD(T)/CBS calculations. The results show 6729 attractive water–water contacts, of which 4717 are classical hydrogen bonds (dOH 3.0 A˚ and 120 ) with most being stronger than 3.3 kcal mol 1 . Beyond the region of these hydrogen bonds, there is a large number of attractive interactions (2062). The majority are antiparallel dipolar interactions, where the O—H bonds of two water molecules lying in parallel planes are oriented antiparallel to each other. Developing geometric criteria for these antiparallel dipoles ( 1, 2 160 , 80 140 and THOHO > 40 ) yielded 1282 attractive contacts. The interaction energies of these antiparallel oriented water molecules are up to 4.7 kcal mol 1 , while most of the contacts have interaction energies in the range 0.9 to 2.1 kcal mol 1 . This study suggests that the geometric criteria for defining attractive water–water interactions should be broader than the classical hydrogen-bonding criteria, a change that may reveal undiscovered and unappreciated interactions controlling molecular structure and chemistry", publisher = "International Union of Crystallography (IUCr)", journal = "IUCrJ", title = "Water: new aspect of hydrogen bonding in the solid state", volume = "9", pages = "639-647", doi = "10.1107/S2052252522006728" }
Milovanović, M. R., Stanković, I. M., Živković, J., Ninković, D., Hall, M. B.,& Zarić, S.. (2022). Water: new aspect of hydrogen bonding in the solid state. in IUCrJ International Union of Crystallography (IUCr)., 9, 639-647. https://doi.org/10.1107/S2052252522006728
Milovanović MR, Stanković IM, Živković J, Ninković D, Hall MB, Zarić S. Water: new aspect of hydrogen bonding in the solid state. in IUCrJ. 2022;9:639-647. doi:10.1107/S2052252522006728 .
Milovanović, Milan R., Stanković, Ivana M., Živković, Jelena, Ninković, Dragan, Hall, Michael B., Zarić, Snežana, "Water: new aspect of hydrogen bonding in the solid state" in IUCrJ, 9 (2022):639-647, https://doi.org/10.1107/S2052252522006728 . .