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Structure and complexation energy of benzotrifuroxan–benzene molecular complex

Dmitry Victorovich Khakimov 1
Dmitry Victorovich Khakimov
, 
Ivan Dmitrievich Nesterov 1
Ivan Dmitrievich Nesterov
, 
Tatyana Stepanovna Pivina 1
Tatyana Stepanovna Pivina
10.1016/j.mencom.2021.03.017
Published 2021-03-03
Communication , Volume 31, Issue 2, 197-200
2
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Khakimov D. V., Nesterov I. D., Pivina T. S. Structure and complexation energy of benzotrifuroxan–benzene molecular complex // Mendeleev Communications. 2021. Vol. 31. No. 2. pp. 197-200.
GOST all authors (up to 50) Copy
Khakimov D. V., Nesterov I. D., Pivina T. S. Structure and complexation energy of benzotrifuroxan–benzene molecular complex // Mendeleev Communications. 2021. Vol. 31. No. 2. pp. 197-200.
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TY - JOUR
DO - 10.1016/j.mencom.2021.03.017
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.017
TI - Structure and complexation energy of benzotrifuroxan–benzene molecular complex
T2 - Mendeleev Communications
AU - Khakimov, Dmitry Victorovich
AU - Nesterov, Ivan Dmitrievich
AU - Pivina, Tatyana Stepanovna
PY - 2021
DA - 2021/03/03
PB - Mendeleev Communications
SP - 197-200
IS - 2
VL - 31
ER -
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@article{2021_Khakimov,
author = {Dmitry Victorovich Khakimov and Ivan Dmitrievich Nesterov and Tatyana Stepanovna Pivina},
title = {Structure and complexation energy of benzotrifuroxan–benzene molecular complex},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.017},
number = {2},
pages = {197--200},
doi = {10.1016/j.mencom.2021.03.017}
}
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Khakimov, Dmitry Victorovich, et al. “Structure and complexation energy of benzotrifuroxan–benzene molecular complex.” Mendeleev Communications, vol. 31, no. 2, Mar. 2021, pp. 197-200. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.03.017.

Keywords

atom–atom potentials method
benzene
benzotrifuroxan
bimolecular complex
cocrystal
complexation energy
crystal structure
DFT
global optimization
potential energy surface

Abstract

Based on a combination of quantum chemistry and atom–atom potentials methods, we developed a technique for modeling the structure and estimating the complexation energy of a binary organic complex in gas and crystal phases. The efficiency of this technique was illustrated by an example of the benzotrifuroxan–benzene molecular complex. For both phases, the same molecular binary structure (π-stacking) was obtained with a parallel arrangement of the planes of BTF and benzene molecules and complexation energies of −11.9 and −11.7kcalmol−1 for a gas phase and a crystal cluster, respectively.

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