کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5377167 1504336 2006 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibronic model for H/D isotopic “self-organization” effects in hydrogen bond cyclic trimeric systems: 4-Bromopyrazole crystal IR spectra
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Vibronic model for H/D isotopic “self-organization” effects in hydrogen bond cyclic trimeric systems: 4-Bromopyrazole crystal IR spectra
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 323, Issues 2–3, 21 April 2006, Pages 479-489
نویسندگان
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