Full-text resources of PSJD and other databases are now available in the new Library of Science.
Visit https://bibliotekanauki.pl
Preferences help
Polish version English version Language
enabled [disable] Abstract
Number of results

Results found: 2

Number of results on page
first rewind previous Page / 1 next fast forward last

Search results

Search:
in the keywords:  Intermolecular interactions
help Sort By:

help Limit search:
first rewind previous Page / 1 next fast forward last
1
Content available remote

The intermolecular interactions in the aminonitromethylbenzenes

100%
Kruszynski R., Sieranski T.
Open Chemistry
|
2011
|
vol. 9
|
issue 1
94-105
EN
The intermolecular non-covalent interactions in aminonitromethylbenzenes namely 2-methyl-4-nitroaniline, 4-methyl-3-nitroaniline, 2-methyl-6-nitroaniline, 4-amino-2,6-dinitrotoluene, 2-methyl-5-nitroaniline, 4-methyl-2-nitroaniline, 2,3-dimethyl-6-nitroaniline, 4,5-dimethyl-2-nitroaniline and 2-methyl-3,5-dinitroaniline were studied by quantum mechanical calculations at RHF/311++G(3df,2p) and B3LYP/311++G(3df,2p) level of theory. The calculations prove that solely geometrical study of hydrogen bonding can be very misleading because not all short distances (classified as hydrogen bonds on the basis of interaction geometry) are bonding in character. For studied compounds interaction energy ranges from 0.23 kcal mol−1 to 5.59 kcal mol−1. The creation of intermolecular hydrogen bonds leads to charge redistribution in donors and acceptors. The Natural Bonding Orbitals analysis shows that hydrogen bonds are created by transfer of electron density from the lone pair orbitals of the H-bond acceptor to the antibonding molecular orbitals of the H-bond donor and Rydberg orbitals of the hydrogen atom. The stacking interactions are the interactions of delocalized molecular π-orbitals of the one molecule with delocalized antibonding molecular π-orbitals and the antibonding molecular σ-orbital created between the carbon atoms of the second aromatic ring and vice versa. [...]
2
Content available remote

Nuclear magnetic resonance spectroscopic studies of the trihexyl (tetradecyl) phosphonium chloride ionic liquid mixtures with water

100%
Dwan J., Durant D., Ghandi K.
Open Chemistry
|
2008
|
vol. 6
|
issue 3
347-358
EN
Tetra-alkyl Phosphonium ionic liquids are phosphonium salts with melting points near room temperature. We report the NMR studies of water-trihexyl (tetradecyl) phosphonium chloride ionic liquid mixtures. The proton chemical shifts were used to investigate the intermolecular interactions in mixtures of ionic liquids and water. The OH chemical shifts were found to decrease as the water concentration in the ionic liquid increased, and their rate of change with temperature decreased with water concentration. The CH2 and CH3 chemical shifts were found to move downfield with the increase in temperature, and moved further downfield as water concentration was decreased. The interface of experimental data and the results of quantum calculations suggest a significant binding of phosphonium cations to chloride anion and water molecules. As well, the analysis of the data suggests a possible transformation from cationchloride-water configuration at low water concentrations to cation-water-water at higher water concentrations. [...]
first rewind previous Page / 1 next fast forward last
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.