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Quantum-Chemical Calculations of the Enthalpy of Formation of Some Tetrazine Derivativesстатья
- Авторы: Volokhov Vadim, Amosova Elena, Volokhov Alexander, Lempert David, Parakhin Vladimir, Zyubina Tatiana
- Сборник: Communications in Computer and Information Science
- Том: 1618
- Год издания: 2022
- Издательство: Springer International Publishing AG
- Местоположение издательства: Cham, Switzerland
- Первая страница: 199
- Последняя страница: 209
- DOI: 10.1007/978-3-031-11623-0_14
- Аннотация: The paper addresses to the study of the physicochemical properties of new high-energy substances: nitro derivatives of various kinds of nitrogenous heterocyclic nuclei. The enthalpy of formation of the molecules in the gas phase is obtained using quantumchemical calculations (Gaussian 09). Various methods for solving the stationary Schr¨odinger equation are used: G4MP2, G4, CBS-4M, CBS-QB3, ωB97XD/aug-cc-pVTZ, B3LYP/6-311+G(2d,p), M062X/6-311+G(2d,p). The results of calculations obtained by the atomization method and the method of isogyric reactions are comparatively assessed. Various calculation methods are compared in terms of accuracy and time costs.
- Добавил в систему: Волохов Вадим Маркович