Molecular SCF Calculations for the Ground State of Some Three-Membered Ring Molecules: (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, and N2CH2
- 15 May 1970
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (10) , 5270-5284
- https://doi.org/10.1063/1.1672775
Abstract
LCAO SCF MO calculations with minimum basis sets of Slater-type orbitals are performed for some three-membered ring compounds. A reinterpretation of the resulting wavefunctions in terms of localized (exclusive) orbitals is presented and discussed: The bent bonds in the rings are closely evidenced. The electrostatic potentials produced in the neighboring space by the nuclear and electronic charge distributions are evaluated and employed to evidence the molecular sites more likely subject to electrophilic attacks.Keywords
This publication has 25 references indexed in Scilit:
- Ab initio calculations of d orbital participation in some sulphur compoundsChemical Physics Letters, 1969
- Optical and Photoelectron Spectra of Small Rings. III. The Saturated Three-Membered RingsThe Journal of Chemical Physics, 1969
- Optical Spectra of Small Rings. I. The n → π Transition of DifluorodiazirineThe Journal of Chemical Physics, 1969
- Molecular g Values, Magnetic Susceptibility Anisotropies, and Molecular Quadrupole Moments in Ethylene OxideThe Journal of Chemical Physics, 1969
- Molecular SCF Calculations for SiH4 and H2SThe Journal of Chemical Physics, 1969
- Minimal-Basis-Set LCAO–SCF–MO Calculations for the Ground State of O3, NO2–, NOF, and OF2 MoleculesThe Journal of Chemical Physics, 1968
- Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. III. Das Cyclopropan (C3H6)International Journal of Quantum Chemistry, 1967
- Corrected Heat of Combustion and Formation Values for a Number of Organic Sulphur Compounds.Acta Chemica Scandinavica, 1963
- Cyclopropene. V. Some Reactions of Cyclopropene1Journal of the American Chemical Society, 1960
- Canonical Configurational Interaction ProcedureReviews of Modern Physics, 1960