These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
Pubmed for Handhelds
PUBMED FOR HANDHELDS
Search MEDLINE/PubMed
Title: Characterization of two types of intermolecular interactions on halogen monoxide monohydrates. Author: Gálvez O, Gómez PC, Pacios LF. Journal: J Comput Chem; 2009 Nov 30; 30(15):2538-49. PubMed ID: 19373835. Abstract: Monohydrates of halogen monoxides ClO.H2O and BrO.H2O have been studied by means of DFT (B3LYP) and ab initio (MP2) correlated calculations with aug-cc-pVnZ basis sets ranging from triple- up to quintuple-zeta. These complexes might be formed in the troposphere and stratosphere and participate in chemical reactions involved in ozone depletion. Two stable structures are found that differ in the intermolecular interaction which takes place, namely: conventional XO...HOH hydrogen bond and OX...OH2 halogen bond. We demonstrate that both types of interactions participate in the formation of these complexes yet all the computational methods tested predict a slightly greater stability for the latter OX...O link. Both intermolecular interactions are characterized upon analyzing electron density distribution, charge transfer effects, and electron localization domains. These analyses reveal the central role played by electron redistribution. Because of this, the greater spatial extent of the electron density in Cl or Br as compared to H could be the main cause to yield a slightly greater stability for the O-X...O halogen bond with respect to the O...H-O hydrogen bond.[Abstract] [Full Text] [Related] [New Search]