Nonempirical LCAO MO SCF Calculation on Acetylene, Vinylidene Carbene, and the Vinyl Cation
- 15 October 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 55 (8), 3835-3839
- https://doi.org/10.1063/1.1676669
Abstract
Nonempirical LCAO MO SCF calculations using Gaussian‐type functions have been used to predict the geometries of acetylene, vinylidene carbene, π‐protonated acetylene, and the vinyl cation. The computed geometry and molecular ionization potential of acetylene give good agreement with experimental data. The vinyl cation is predicted to be more stable than π‐protonated acetylene by about 18 kcal/mole.Keywords
This publication has 40 references indexed in Scilit:
- Activated complex for hydrogen migration in the ethyl cation. Ab initio calculationsJournal of the American Chemical Society, 1970
- Molecular orbital calculations on carbonium ions. III. Barriers in ethyl cationsJournal of the American Chemical Society, 1970
- Kinetically linear vinyl cations in the solvolysis of stereoisomeric 1-iodo-1-cyclopropylpropenesJournal of the American Chemical Society, 1970
- Vinylic cations form solvolysis. I. Trianisylvinyl halide systemJournal of the American Chemical Society, 1969
- Additions of sulfenyl chlorides to acetylenes. XII. Addition to tert-butylacetyleneThe Journal of Organic Chemistry, 1969
- Heats of reaction from self-consistent-field energies of closed-shell moleculesJournal of the American Chemical Society, 1969
- Electronic structure of carbonium ions. Alkyl cations and protonated hydrocarbonsJournal of the American Chemical Society, 1968
- Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Graussian type functionsTheoretical Chemistry Accounts, 1967
- LCAO-MO-SCF Ground State Calculations on C2H2 and CO2The Journal of Chemical Physics, 1960
- THE IODINATION OF ACETYLENE DERIVATIVES. I. THE PREPARATION OF DI-IODOFUMARIC ACIDJournal of the American Chemical Society, 1926