QUANTUM-CHEMICAL CALCULATION OF SOME ALCOHOL MOLECULES BY THE DFT METHOD
Rubrics: 1. CHEMISTRY
Authors:
1.
Sebryakovskiy filial Volgogradskogo gosudarstvennogo tehnicheskogo universiteta
2.
Sebryakovskiy filial Volgogradskogo gosudarstvennogo tehnicheskogo universiteta
3.
Sebryakovskiy filial Volgogradskogo gosudarstvennogo tehnicheskogo universiteta
4.
Sebryakovskiy filial Volgogradskogo gosudarstvennogo tehnicheskogo universiteta
5.
Sebryakovskiy filial Volgogradskogo gosudarstvennogo tehnicheskogo universiteta
6.
I.M. Sechenov First Moscow State Medical University
7.
Institut biohimicheskoy fiziki im. N.M. Emanuelya RAN
8.
Volgogradskiy gosudarstvennyy tehnicheskiy universitet
9.
The Volgograd State Medical University
Type:
Article
Pages:
from 16
to 20
Status:
Published
Received:
01.02.2026
Accepted:
15.03.2026
Published:
05.04.2026
Language:
Russian
Keywords:
QUANTUM-CHEMICAL CALCULATION, DFT:6-311G**, METHYL, ETHYL, ISOPROPYL, TERT-BUTYL ALCOHOL, ACID STRENGTH
Abstract:
In this work, the first quantum-chemical study of a series of alcohols (methyl, ethyl, isopropyl, and tert-butyl) was performed using the classical DFT approach in the 6-311G basis set. The geometry optimization of the molecules was performed using the standard gradient method. Although these alcohols were synthesized over a century ago (the first syntheses date back to the mid-19th century), no quantum-chemical evaluation of these compounds using DFT had been performed previously. The DFT method, based on density functional theory and allowing for the calculation of the electronic density and energy of a molecular system, was proposed by A. Kohn and L. Sham more than fifty years ago (in 1965). As a result of the study, the optimized geometric and electronic structures of the studied alcohols were obtained. The theoretical calculation of their acid strength (pKa = 15-17) indicates that these molecules are very weak hydrogen acids. It was found that the acid strength
In this work, the first quantum-chemical study of a series of alcohols (methyl, ethyl, isopropyl, and tert-butyl) was performed using the classical DFT approach in the 6-311G basis set. The geometry optimization of the molecules was performed using the standard gradient method. Although these alcohols were synthesized over a century ago (the first syntheses date back to the mid-19th century), no quantum-chemical evaluation of these compounds using DFT had been performed previously. The DFT method, based on density functional theory and allowing for the calculation of the electronic density and energy of a molecular system, was proposed by A. Kohn and L. Sham more than fifty years ago (in 1965). As a result of the study, the optimized geometric and electronic structures of the studied alcohols were obtained. The theoretical calculation of their acid strength (pKa = 15-17) indicates that these molecules are very weak hydrogen acids. It was found that the acid strength
Keywords:
QUANTUM-CHEMICAL CALCULATION, DFT:6-311G**, METHYL, ETHYL, ISOPROPYL, TERT-BUTYL ALCOHOL, ACID STRENGTH
QUANTUM-CHEMICAL CALCULATION, DFT:6-311G**, METHYL, ETHYL, ISOPROPYL, TERT-BUTYL ALCOHOL, ACID STRENGTH
