Bibliographic Details
| Title: |
The role of London dispersion interactions in strong and moderate intermolecular hydrogen bonds in the crystal and in the gas phase. |
| Authors: |
Katsyuba, Sergey A.1 skatsyuba@yahoo.com, Vener, Mikhail V.2, Zvereva, Elena E.1,3, Brandenburg, J. Gerit4,5,6 |
| Source: |
Chemical Physics Letters. Mar2017, Vol. 672, p124-127. 4p. |
| Subjects: |
Hydrogen bonding, London dispersion forces, Intermolecular interactions, Gas phase reactions, Density functional theory, Acetates |
| Abstract: |
Two variants of density functional theory computations have been applied to characterization of hydrogen bonds of the 1-(2-hydroxylethyl)-3-methylimidazolium acetate ([C 2 OHmim][OAc]), i.e. with and without inclusion of dispersion interactions. A comparison of the results demonstrates that London dispersion interactions have very little impact on the energetical, geometrical, infrared spectroscopic and electron density parameters of charge-assisted intermolecular hydrogen bonds functioning both in the crystal of the [C 2 OHmim][OAc] and in the isolated [C 2 OHmim] + [OAc] − ion pairs. [ABSTRACT FROM AUTHOR] |
|
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Engineering Source |
