Work

Calculation of the Electronic Structure of Some Epoxy Molecules by the Dft Method

Year: 2021

Type: article

Abstract: In this work, we performed a quantum-chemical calculation of some epoxy molecules: 1,2-epoxy-butene, 1,2-epoxy-2-methylpropane, 1,2 epoxyethane by the density functional theory DFT. An optimized geometric and electronic structure of these compounds is obtained. It was found that the studied epoxides belong to the class of very weak СH-acids (pKa = 28-30).

Source: IZVESTIA VOLGOGRAD STATE TECHNICAL UNIVERSITY

DOI: 10.35211/1990-5297-2021-12-259-32-34

Authors: V. A. Babkin, D. S. Andreev, E. S. Titova, A. V. Ignatov, R. O. Boldyrev, V. S. Belousova, A. I. Rakhimov

Institutions: Volgograd State Technical University, Volgograd State Medical University, Sechenov University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

OpenAlex ID: W4200529528

FWCI: 0.11

Cites: 2

Cited by: 1

Related to: 10