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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Flakus, Henryk T. Holaj-Krzak, Jakub T. Al-Agel, Faisal A. Rekik, Najeh Hachula, Barbara |
| Description | Author Affiliation: Flakus HT ( Institute of Chemistry, University of Silesia, Katowice 40-006, Poland. Electronic address: flakus@ich.us.edu.pl.); Hachula B ( Institute of Chemistry, University of Silesia, Katowice 40-006, Poland. Electronic address: barbara.hachula@us.edu.pl.); Holaj-Krzak JT ( Institute of Chemistry, University of Silesia, Katowice 40-006, Poland.); Al-Agel FA ( Physics Department, College of Science, Aljouf University, P. O. Box 2014, Sakaka, Saudi Arabia.); Rekik N ( Physics Department, Faculty of Science, Ha'il University, P. O. Box 2440, 81451 Ha'il, Saudi Arabia) |
| Abstract | This paper deals with the experimental and theoretical studies of abnormal properties of terephthalic acid (TAC) and phthalic acid (PAC) crystals manifested in the H/D isotopic exchange. The widely utilized deuteration routine appeared to be insufficiently effective in the case of the h -TAC isotopomer. In the case of the d -TAC derivative the isotopic exchange process occurred noticeably more effectively. In contrast, both isotopomers of PAC, h and d , appeared much more susceptible for deuteration. A theoretical model was elaborated describing 'long-distance' dynamical co-operative interactions involving hydrogen bonds in TAC and PAC crystals. The model assumes extremely strong dynamical co-operative interactions of hydrogen bonds from the adjacent (COOH) cycles. This leads to an additional stabilization of h -TAC molecular chains. The interaction energies affect the chemical equilibrium of the H/D isotopic exchange. The model predicts a differentiated influence of the H and D atoms linked to the aromatic rings on to the process. In this approach the totally-symmetric CH bond stretching vibrations and the proton stretching totally symmetric vibrations couple with the π-electronic motions. It was also shown that identical hydrogen isotope atoms, H or D, in whole TAC molecules, noticeably enlarge the energy of the dynamical co-operative interactions in the crystals, in contrast to the case of different hydrogen isotopes present in the carboxyl groups and linked to the aromatic rings. The 'long-distance' dynamical co-operative interactions in PAC crystals were found of a minor importance due to the electronic properties of PAC molecules. |
| ISSN | 13861425 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Volume Number | 173 |
| e-ISSN | 18733557 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2017-02-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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