Isotope effects and molecular orbital theory

Ab initio molecular orbital theory

Nonempirical Molecular Orbital Theory from Molecular Hartree-fock Theory.

I Frederic, J., and M. Chevremont, Arch. Biol. (Liege), 63, 109 (1952); Tobioka, M., and J. J, Biesele, J. Biophys. Biochem. Cytol., Suppl. 2, 319 (1956). 2 Cleland, K. W., Nature, 170, 497 (1952). 3 Harman, J. W., and M. Feigelson, Exptl. Cell Res., 3, 47, 509 (1952). 4Raaflaub, J., Helv. Physiol. Pharmacol. Acta, 11, 142, 157 (1953). 6 MacFarlane, M. G., and A. G. Spencer, Biochem. J., 54, 56...

Molecular Orbital Theory of Pentacoordinate Phosphorus

The electronic structure of some idealized PH5 geometries of D3h, C4v, and C, symmetries is analyzed. Each geometry is characterized by a low-lying nodeless orbital, three singly noded orbitals close in energy, and a high-lying doubly noded nonbonding orbital. The latter orbital is the only one significantly stabilized by the inclusion of 3d orbitals in the P basis set and also determines the r...

Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments.

A recent approximate self-consistent molecular orbital theory (complete neglect of differential overlap or CNDO) is used to calculate charge distributions and electronic dipole moments of a series of simple organic molecules. The nuclear coordinates are chosen to correspond to a standard geometrical model. The calculated dipole moments are in reasonable agreement with experimental values in mos...

Absolute electronegativity and hardness correlated with molecular orbital theory.

The concepts of absolute electronegativity, chi, and absolute hardness, eta, are incorporated into molecular orbital theory. A graphic and concise definition of hardness is given as twice the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Useful correlations can now be made between chemical behavior, visible-UV absorption spectra, optical ...