Quantum-chemical calculations of the enthalpy of formation for 5/6/5 tricyclic tetrazine derivatives annelated with nitrotriazoles

Мұқаба

Дәйексөз келтіру

Толық мәтін

Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

The paper presents the study of the calculated physicochemical properties of new high-energy 5/6/5 tricyclic structures, which are 1,2,3,4- or 1,2,4,5-tetrazines, fused with a pair of 1H-1,2,4-, 4H-1,2,4- or 1H-1,2,3-triazoles. Values of the enthalpy of formation in the gaseous phase have been determined by high-performance quantum-chemical calculations (within Gaussian 09 program package) using various methods for solving the stationary Schrödinger equation, including G4, G4MP2, ωB97XD/aug-cc-pVTZ, CBS-APNO, CBS-QB3, CBS-4M, B3LYP/6-311+G(2d,p), M062X/6-311+G(2d,p). The results of calculations obtained by the methods of atomization and isogyric reactions have been analysed. Various calculation methods have been compared in terms of accuracy and time consumption.

Толық мәтін

Рұқсат жабық

Авторлар туралы

V. Volokhov

Institute of problems of chemical physics Russian academy of sciences

Хат алмасуға жауапты Автор.
Email: aes@icp.ac.ru
Ресей, Chernogolovka

V. Parakhin

N.D. Zelinskiy Institute of organic chemistry Russian academy of sciences

Email: aes@icp.ac.ru
Ресей, Moscow

E. Amosova

Institute of problems of chemical physics Russian academy of sciences

Email: aes@icp.ac.ru
Ресей, Chernogolovka

A. Volokhov

Institute of problems of chemical physics Russian academy of sciences

Email: aes@icp.ac.ru
Ресей, Chernogolovka

D. Lempert

Institute of problems of chemical physics Russian academy of sciences

Email: aes@icp.ac.ru
Ресей, Chernogolovka

T. Zyubina

Institute of problems of chemical physics Russian academy of sciences

Email: aes@icp.ac.ru
Ресей, Chernogolovka

Әдебиет тізімі

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2. Fig. 1. Bis(triazolo)tetrazine molecules under study.

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3. Fig. 2. Structures of isomers of the general formula C4N10O4 1a,b–3a,b (from different angles) and their geometric parameters: bond lengths and bond angles (Å, °). Calculations were performed using the B3LYP/6-311+G(2d,p) method.

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4. Fig. 3. Change in the enthalpy of formation in the gas phase (kJ/mol) in the series of studied isomers 1a,b–3a,b. Calculation method B3LYP/6-311+G(2d,p) - 1, M062X/6-311+G(2d,p) - 2, G4MP2 - 3, G4 - 4, CBS-APNO - 5, CBS-QB3 - 6, ωB97XD/aug-cc-pVTZ - 7, CBS-4M - 8.

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5. Fig. 4. IR spectra (e is the molar extinction coefficient) of absorption of isomeric structures 1a,b–3a,b.

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6. Fig. 5. Vectors of atomic displacements for the indicated frequencies (numbers in the figures) of the most intense vibrations of isomeric structures 1a,b–3a,b.

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