Heats of formation of organic molecules by ab initio calculations. 1. Aliphatic amines
- 1 November 1990
- journal article
- research article
- Published by Wiley in Journal of Physical Organic Chemistry
- Vol. 3 (11) , 732-736
- https://doi.org/10.1002/poc.610031106
Abstract
A bond energy scheme has been developed and two previously existing schemes have been extended for the calculation of heats of formation of aliphatic amines using ab initio 6–31G* energies in place of experimental data. The results are in good agreement with those obtained experimentally and suggest that this method can be used to predict heats of formation of molecules of this class with an accuracy competitive with good quality experiments, and with probable errors of less than 1 kcal mol−1.Keywords
This publication has 12 references indexed in Scilit:
- Gaussian-1 theory: A general procedure for prediction of molecular energiesThe Journal of Chemical Physics, 1989
- Rotation around the C1-C2 bond of propylamine, an ab initio studyJournal of Computational Chemistry, 1988
- An algorithm for the location of transition statesJournal of Computational Chemistry, 1986
- A scale of directional substituent polarizability parameters from ab initio calculations of polarizability potentialsJournal of the American Chemical Society, 1986
- Structures and energies of the tricyclo[4.1.0.01,3]heptanes and the tetracyclo[4.2.1.02,905,9]nonanes. Extended group equivalents for converting ab initio energies to heats of formationThe Journal of Organic Chemistry, 1985
- Atom equivalents for relating ab initio energies to enthalpies of formationJournal of Computational Chemistry, 1985
- Group equivalents for converting ab initio energies to enthalpies of formationJournal of Computational Chemistry, 1984
- Optimization of equilibrium geometries and transition structuresJournal of Computational Chemistry, 1982
- The influence of polarization functions on molecular orbital hydrogenation energiesTheoretical Chemistry Accounts, 1973
- Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic MoleculesThe Journal of Chemical Physics, 1972