Approximate molecular orbital theory (Pople, John A.; Beveridge, David L.)

Jeffrey G A, Pople J A & Radom L. The application of ab initio molecular orbital theory to the anomeric effect. Carbohyd. Res. 25:117-31, 1972

“This paper addresses a well-known phenomenon in organic chemistry known as the anomeric effect. The research was a collaboration between exponents of two physical sciences, crystallography and quantum mechanics. For this reason, the approach and the resulting insight into the electronic basis for the phenomenon was novel to carbohydrate chemistry. The crystallography was at the University of P...

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...

David L

Recent evidence suggests that nearly 25% of U.S. adults (47 million) suffer from some level of sleep deprivation. The impact of this sleep deprivation on the U.S. economy includes direct medical expenses related to sleep deprivation and related disorders, the cost of accidents, and the cost of reduced worker productivity. Sleep research has examined the effects of sleep deprivation on a number ...

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...