Computer simulation of the crystal structure of tetrazino-tetrazine tetraoxide (TTTO) isomers with one and two independent molecules in the unit cell

Computer simulation of the crystal structure of tetrazino-tetrazine tetraoxide (TTTO) isomers with one and two independent molecules in the unit cell Full article

Journal

Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285

Output data

Year: 2020, Volume: 69, Number: 2, Pages: 212-217 Pages count : 6 DOI: 10.1007/s11172-020-2748-0

Authors

Khakimov D.V. ¹ , Dzyabchenko A.V. ¹ , Pivina T.S. ¹

Affiliations

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

The crystal structure prediction for two isomeric forms of tetrazino-tetrazine tetraoxide (TTTO), viz., [1,2,3,4]tetrazino[5,6-e][1,2,3,4]tetrazine 1,3,6,8-tetraoxide and [1,2,3,4] tetrazino [5,6-e] [1,2,3,4] tetrazine 1,3,5,7-tetraoxide was performed using an original procedure to obtain the optimized point charges that approximate the molecular electrostatic potential. The best computational models were used for simulation of the crystal packing of the molecules within the framework of the atom-atom potential function method with the refined Lennard-Jones potential parameters (6-12) by optimizing the unit cell parameters and localizing the minima on the potential energy surfaces of the crystal structures.

Khakimov D.V. , Dzyabchenko A.V. , Pivina T.S.
Computer simulation of the crystal structure of tetrazino-tetrazine tetraoxide (TTTO) isomers with one and two independent molecules in the unit cell
Russian Chemical Bulletin. 2020. V.69. N2. P.212-217. DOI: 10.1007/s11172-020-2748-0 WOS Scopus OpenAlex

≡ Web of science:	WOS:000523019700002
≡ Scopus:	2-s2.0-85082958585
≡ OpenAlex:	W3014909640