Modern molecular orbital theory for organic chemists (Bordon, Weston T.)

Ab initio molecular orbital theory

Molecular orbital methods in organic chemistry

Nonempirical Molecular Orbital Theory from Molecular Hartree-fock Theory.

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Development of Sustainable Biocatalytic Reduction Processes for Organic Chemists

Among the different factors contributing to a good chemical manufacturing process, the process efficiency and specifically volume–time output in terms of reactor capacity and cycle time, respectively, have been given the largest weight – among the conversion costs, with material cost being the second [1]. Raw materials or intermediates with a higher oxidation state than the target products are ...

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...