Quantum Chemical Simulation of Hydrocarbon Compounds with High Enthalpy

В. М. Волохов, T. S. Zyubina, A. V. Volokhov, E. S. Amosova, Д. А. Варламов, Д. Б. Лемперт, L. S. Yanovskii

2021Russian Journal of Physical Chemistry B18 citationsDOI

Abstract

Abstract— Currently, new approaches are being actively developed to obtain promising new generation rocket fuels that meet the strict requirements set on the energy content of their components. One such approach is a computer design of new substances, as a rule, not yet synthesized but promising for the creation of components of new fuels. The thermochemical properties of a number of substances structurally similar to 1,4‑diethynylbenzene (DEB) С10Н6 (C18H8, C26H10, С19H10, and C16H8) are studied in this paper. The thermochemical properties are calculated quantum-chemically with the Gaussian 09 software, which makes it possible to accurately obtain the enthalpies of the formation of the studied substances. The G4 combined method included in Gaussian 09 is used as the main one to calculate the enthalpies of the formation of molecules.

Topics & Concepts

Quantum chemicalStandard enthalpy of formationStandard enthalpy change of formationRocket (weapon)GaussianEnthalpyMoleculeHydrocarbonChemistryThermodynamicsSet (abstract data type)Computational chemistryProcess engineeringComputer scienceOrganic chemistryAerospace engineeringPhysicsProgramming languageEngineeringChemical Thermodynamics and Molecular StructureEnergetic Materials and CombustionFree Radicals and Antioxidants