Model calculations of chemical interactions. Part 1.—Intramolecular interactions and rotational barriers
- 1 January 1990
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 86 (5) , 777-781
- https://doi.org/10.1039/ft9908600777
Abstract
A new procedure is introduced for the analysis of the effects of intramolecular interactions. Based on the most intuitive chemical picture of the energy differences between conformers, the procedure leads to explanations in terms of interactions between chemically meaningful subsystems into which the molecule can be conceptually partitioned, yet avoiding the concepts of antibond orbitals and bond–antibond interactions of the BO model. Use is made of the ab initio approximation with a minimal basis set of symmetrically orthogonalized hybrid AOs. Ethane, methylamine, methanol, propene, butadiene, glyoxal, hydrazine and hydroxylamine have been chosen as test molecules for the study of internal rotation.Keywords
This publication has 16 references indexed in Scilit:
- Determination of atomic hybridization in molecular orbital theory: A valency methodJournal of Molecular Structure: THEOCHEM, 1988
- Some remarks on nonorthogonal orbitals in quantum chemistryJournal of Molecular Structure: THEOCHEM, 1988
- Tetrahedron Letters, 1985
- Valency. I. A quantum chemical definition and propertiesTheoretical Chemistry Accounts, 1983
- Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computationsTheoretical Chemistry Accounts, 1981
- A molecular orbital study of the conformational consequences of stabilizing and destabilizing orbital interactions in hydrazine, diphosphine, and aminophosphineJournal of the American Chemical Society, 1979
- Molecular orbitals from group orbitals. 3. Quantitative perturbational molecular orbital analysis of ab initio SCF-MO wave functionsJournal of the American Chemical Society, 1977
- Hybridization and prediction of equilibrium geometries in alkanes, alkylamines, alkanols and ethersJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1973
- Hybridization and localization in the tight-binding approximationTheoretical Chemistry Accounts, 1963
- Some Recent Advances in Density Matrix TheoryReviews of Modern Physics, 1960