期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 121, 期 45, 页码 8697-8705出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.7b09285
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资金
- German-Russian Interdisciplinary Science Center (G-RISC) - German Federal Foreign Office via the German Academic Exchange Service (DAAD)
- Russian Foundation for Basic Research [17-03-00590]
- Gauss Centre for Supercomputing e.V.
Hydrogen bond geometries in the proton-bound homodimers of quinoline and acridine derivatives in an aprotic polar solution have been experimentally studied using H-1 NMR at 120 K. The reported results show that an increase of the dielectric permittivity of the medium results in contraction of the N center dot center dot center dot N distance. The degree of contraction depends on the homodimer's size and its substituent-specific solvation features. Neither of these effects can be reproduced using conventional implicit solvent models employed in computational studies. In general, the N center dot center dot center dot N distance in the homodimers of pyridine, quinoline, and acridine derivatives decreases in the sequence gas phase > solid state > polar solvent.
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