Article ID Journal Published Year Pages File Type
5377167 Chemical Physics 2006 11 Pages PDF
Abstract
The H/D “self-organization” effects were deduced to be negligible in the case of non-symmetric HDD, or HHD-type trimers, containing both, hydrogen and deuterium bonds in one ring trimer. The symmetric trimers of the HHH and of the DDD-type should be more stable, when compared with the HDD, or the HHD-type trimer properties. This thermodynamic effect explains the IR spectral properties of molecular crystals containing cyclic trimers of hydrogen bonds in their lattices, accompanying to isotopic dilution. The results of the theoretical considerations were confronted with the IR spectra of 4-bromopyrazole crystals, which were measured in a wide temperature range (from 298 to 77 K), using polarized light, in the frequency ranges of the proton or deuterium stretching vibrations bands.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, ,