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

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.

[1]  I. H. Hillier,et al.  Ab initio calculations of d orbital participation in some sulphur compounds , 1969 .

[2]  N. A. Kuebler,et al.  Optical Spectra of Small Rings. II. The Unsaturated Three‐Membered Rings , 1969 .

[3]  I. Csizmadia,et al.  Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO-MO-SCF Framework , 1968 .

[4]  C. Coulson,et al.  I. The properties of certain strained hydrocarbons , 1949 .

[5]  M. Russell,et al.  Ion-Molecule Reactions of NH3+ by Photoionization , 1968 .

[6]  R. Bonaccorsi,et al.  SCF wavefunction for the ground state of CN− and the change of the correlation energy in some simple protonation processes , 1969 .

[7]  D. R. Stull.  JANAF thermochemical tables , 1966 .

[8]  J. Lehn,et al.  The electronic structure of cyclopropane, cyclopropene and diazirine an ab initio SCF-LCAO-MO study , 1969 .

[9]  S. F. Boys,et al.  Canonical Configurational Interaction Procedure , 1960 .

[10]  W. Lipscomb,et al.  Molecular SCF Calculations for SiH4 and H2S , 1969 .

[11]  N. A. Kuebler,et al.  Optical Spectra of Small Rings. I. The n → π Transition of Difluorodiazirine , 1969 .

[12]  D. W. Turner,et al.  Optical and Photoelectron Spectra of Small Rings. III. The Saturated Three‐Membered Rings , 1969 .

[13]  W. Flygare,et al.  Molecular g Values, Magnetic Susceptibility Anisotropies, and Molecular Quadrupole Moments in Ethylene Oxide , 1969 .

[14]  R. Bonaccorsi,et al.  “Ab Initio” Calculation of the Quadrupole Coupling Constant of 14N in HCN, FCN, ClCN, HC2CN, CN−, OCN−, SCN− and the Examination of the Townes–Dailey Interpretation in Terms of Exclusive Orbitals , 1969 .

[15]  Enrico Clementi,et al.  Atomic Screening Constants from SCF Functions , 1963 .

[16]  H. Preuss,et al.  Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCFMOLC(LCGO) Methode. III. Das Cyclopropan (C3H6) , 1967 .

[17]  P. E. Cade,et al.  Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First‐Row Hydrides, AH , 1967 .

[18]  S. Peyerimhoff,et al.  Theoretical study of cyclopropene and its C3H4 isomers , 1969 .

[19]  R. Ettinger,et al.  Mass Spectra and Appearance Potentials of Diazirine and Diazomethane , 1963 .

[20]  H. Seidel.  Zahlenwerte und Funktionen , 1965 .

[21]  J. Lehn,et al.  Analyse conformationnelle théorique III. Etude ab initio SCF-LCAO-MO de l'inversion de l'azote dans l'Aziridine et dans l'Oxaziridine , 1969 .

[22]  J. Tomasi,et al.  Minimal‐Basis‐Set LCAO–SCF–MO Calculations for the Ground State of O3, NO2–, NOF, and OF2 Molecules , 1968 .

[23]  B. Munsch,et al.  An ab initio SCF-LCAO-MO study of the nitrogen inversion barriers in ammonia and in ethylenimine , 1968 .

[24]  R. Acheson.  Introduction to the Chemistry of Heterocyclic Compounds , 1967 .