Aggregation of Benzene Molecules with Molecules of Methanol and Formic Acid
DOI:
https://doi.org/10.15407/ujpe57.2.244Keywords:
-Abstract
Calculations and experimental studies of Raman scattering spectra show that there is a dimeric aggregation of benzene molecules with the molecule of methyl alcohol with the use of π-electrons of the benzene ring. In this process, the H-active hydrogen atom of O–H group is oriented to the edge of the benzene ring (a distance along the normal to the plane of the benzene ring is 2.850 Å). The unusual position of the H-active hydrogen atom is conditioned by the interaction of two hydrogen atoms of the alcohol's methyl group with π-electrons of the benzene ring. In Raman scattering spectra, the aggregation of molecules in the liquid state of the substance leads to a broadening of the band of full-symmetric vibrations with the maximum at 992 cm–1, as well as to a shift of this band toward lower frequencies by ~1 cm–1. The band at 992 cm–1 is narrowed more than twice at the strong dilution of the benzene–methyl alcohol mixture by a large amount of heptane. The aggregation of benzene molecules takes place also with the molecules of formic acid with the use of π-electrons of the benzene ring. As in the case of the benzene–methyl alcohol mixture, the H-active hydrogen atom of O–H group of the acid is shifted toward the edge of the benzene ring. The energy of the benzene–formic acid dimerization is 9.2 kJ/mole.
References
F.H. Tukhvatullin, A. Jumabaev, H. Hushvaktov, A. Absanov, and G. Sharifov, J. Acad. Scien. of Uzbekistan (in press).
K.C. Janda, J.C. Hemminger, J.S. Winn, S.E. Novick, S.J. Harris, and W.J. Klemperer, J. Chem. Phys. 63, 1419 (1975).
https://doi.org/10.1063/1.431502
P. Hobza, H.L. Selzle, and E.W. Schlag, Chem. Rev. 94, 1767 (1994).
https://doi.org/10.1021/cr00031a002
C. Gonzalex and E.C. Lim, J. Chem. Phys. 104, 2953 (2000).
https://doi.org/10.1021/jp993642l
Y. Zhao and D.G. Truhlar, J. Chem. Phys. 109, 4209 (2005).
https://doi.org/10.1021/jp050932v
P. Hobza and Z. Havlas, Chem. Rev. 100, 4253 (2000).
https://doi.org/10.1021/cr990050q
K. Tanabe and J. Hiraichi, Spectrochim. Acta. 36A, 341 (1980).
https://doi.org/10.1016/0584-8539(80)80141-3
M.J. Frisch, G.W. Trucks, and H.B. Schlegel, Gaussian 98 (Gaussian, Pittsburgh, 1998).
Downloads
Published
How to Cite
Issue
Section
License
Copyright Agreement
License to Publish the Paper
Kyiv, Ukraine
The corresponding author and the co-authors (hereon referred to as the Author(s)) of the paper being submitted to the Ukrainian Journal of Physics (hereon referred to as the Paper) from one side and the Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, represented by its Director (hereon referred to as the Publisher) from the other side have come to the following Agreement:
1. Subject of the Agreement.
The Author(s) grant(s) the Publisher the free non-exclusive right to use the Paper (of scientific, technical, or any other content) according to the terms and conditions defined by this Agreement.
2. The ways of using the Paper.
2.1. The Author(s) grant(s) the Publisher the right to use the Paper as follows.
2.1.1. To publish the Paper in the Ukrainian Journal of Physics (hereon referred to as the Journal) in original language and translated into English (the copy of the Paper approved by the Author(s) and the Publisher and accepted for publication is a constitutive part of this License Agreement).
2.1.2. To edit, adapt, and correct the Paper by approval of the Author(s).
2.1.3. To translate the Paper in the case when the Paper is written in a language different from that adopted in the Journal.
2.2. If the Author(s) has(ve) an intent to use the Paper in any other way, e.g., to publish the translated version of the Paper (except for the case defined by Section 2.1.3 of this Agreement), to post the full Paper or any its part on the web, to publish the Paper in any other editions, to include the Paper or any its part in other collections, anthologies, encyclopaedias, etc., the Author(s) should get a written permission from the Publisher.
3. License territory.
The Author(s) grant(s) the Publisher the right to use the Paper as regulated by sections 2.1.1–2.1.3 of this Agreement on the territory of Ukraine and to distribute the Paper as indispensable part of the Journal on the territory of Ukraine and other countries by means of subscription, sales, and free transfer to a third party.
4. Duration.
4.1. This Agreement is valid starting from the date of signature and acts for the entire period of the existence of the Journal.
5. Loyalty.
5.1. The Author(s) warrant(s) the Publisher that:
– he/she is the true author (co-author) of the Paper;
– copyright on the Paper was not transferred to any other party;
– the Paper has never been published before and will not be published in any other media before it is published by the Publisher (see also section 2.2);
– the Author(s) do(es) not violate any intellectual property right of other parties. If the Paper includes some materials of other parties, except for citations whose length is regulated by the scientific, informational, or critical character of the Paper, the use of such materials is in compliance with the regulations of the international law and the law of Ukraine.
6. Requisites and signatures of the Parties.
Publisher: Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine.
Address: Ukraine, Kyiv, Metrolohichna Str. 14-b.
Author: Electronic signature on behalf and with endorsement of all co-authors.
.png){kind=small}
