Structure and complexation energy of benzotrifuroxan–benzene molecular complex

Structure and complexation energy of benzotrifuroxan–benzene molecular complex Full article

Journal

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Output data

Year: 2021, Volume: 31, Number: 2, Pages: 197-200 Pages count : 4 DOI: 10.1016/j.mencom.2021.03.017

Authors

Khakimov Dmitry V. ¹ , Nesterov Ivan D. ¹ , Pivina Tatyana S. ¹

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation

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 −11.7 kcal mol−1 for a gas phase and a crystal cluster, respectively.

Khakimov D.V. , Nesterov I.D. , Pivina T.S.
Structure and complexation energy of benzotrifuroxan–benzene molecular complex
Mendeleev Communications. 2021. V.31. N2. P.197-200. DOI: 10.1016/j.mencom.2021.03.017 WOS Scopus OpenAlex

Web of science:	WOS:000635839800017
Scopus:	2-s2.0-85104936691
OpenAlex:	W3145677782

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OpenAlex	2
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