Authors: S.V. Puchkov, Yu.V. Nepomnyashchikh

Title of the article: Estimation of ch-bond dissociations energies of 2-butanol by quantum-chemical methods

Year: 2017, Issue: 4, Pages: 176-181

Branch of knowledge: Chemical technology

Index UDK: 544.144.7+547.264

DOI: 10.26730/1999-4125-2017-4-176-181

Abstract: It is possible to use the butyl alcohols received from renewable materials as an alternative or a component of mixture for usual oil fuels. The so-called ''biobutanol'' mainly contains 1-butanol, but modern methods of biotechnology allow us to receive 2-butanol. The latter, at equal heat content with 1-butanol, has a bigger octane number. To have a better understanding of the chemical transformations which happen at reaction of alcohols with oxygen in the course of storage and combustion in engines, one requires knowledge of kinetic parameters of reactions. The modern quantum-chemical methods allow us to carry out calculations of thermo-chemical and kinetic values with quite a high precision. The research purpose was to estimate CH-bond dissociations energies of the 2-butanol with application of quantum-chemical methods. By G3MP2B3, CBS-QB3 and B3LYP methods in basis 6-311G (d, p), there have been calculated dissociation energies of all types of 2-butanol CH-bonds.

Key words: 2-butanol the relative reactivity bond dissociations energy the quantum-chemical methods

CITE DOWNLOAD