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

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Abstract

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.

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991, Moscow, Russian Federation

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

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  1. D. V. Khakimov
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  2. A. V. Dzyabchenko
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  3. T. S. Pivina
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Correspondence to D. V. Khakimov.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 0212–0217, February, 2020.

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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. Russ Chem Bull 69, 212–217 (2020). https://doi.org/10.1007/s11172-020-2748-0

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  • DOI: https://doi.org/10.1007/s11172-020-2748-0

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