Conformational studies of ethylene glycol and its two methyl ether derivatives
| Autor: | Vincenza Viti, George Nemethy, Pietro L. Indovina, Franca. Podo, Lajos Radics |
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| Rok vydání: | 1974 |
| Předmět: |
Quantitative Biology::Biomolecules
Hydrogen bond Biophysics Dihedral angle Condensed Matter Physics Dimethoxyethane chemistry.chemical_compound chemistry Computational chemistry Intramolecular force Molecule Single bond Physical chemistry Physics::Chemical Physics Physical and Theoretical Chemistry Molecular Biology Conformational isomerism Ethylene glycol |
| Zdroj: | Molecular Physics. 27:521-539 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268977400100471 |
| Popis: | As a theoretical analysis of the conformational equilibria of ethylene glycol, methoxyethanol and dimethoxyethane, the energy of each stable conformational isomer (rotamer) of these molecules was calculated for various temperatures and solvent dielectric constants. Classical semi-empirical potential functions were used. Besides intrinsic potentials for rotation about single bonds, intramolecular dispersion and repulsive interaction, dipole-dipole interaction and hydrogen bonding energies were included. Interaction with the solvent was considered only in terms of a continuous dielectric medium interacting with the local dipoles and quadrupoles of the molecule. For each rotamer, the dihedral angles giving the lowest energy were determined. From the energies of each rotamer, Boltzmann distributions of populations were obtained, and total concentrations were calculated in various physically distinguishable states, e.g. those with and without internal hydrogen bonds, or those in which the central C-C bond take... |
| Databáze: | OpenAIRE |
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