Solvent effect 1 orbital

Truong, T. N. and E. V. Stefanovich. 1995. A new method for incorporating solvent effects into classical, ab initio molecular-orbital and density functional theory frameworks for arbitrary shape cavity. Chem. Phys. Lett. 240, 253. 

Kikuchi, O., T. Matsuoka, H. Sawahata, and O. Takahashi. 1994. Ab Initio Molecular Orbital Calculations Including Solvent Effects by Generalized Born Formula. Conformation of Zwitterionic Forms of Glycine, Alanine and Serine in Water. J. Mol. Struct. (Theochem) 305, 79-87. 

Co2(CO)q system, reveals that the reactions proceed through mononuclear transition states and intermediates, many of which have established precedents. The major pathway requires neither radical intermediates nor free formaldehyde. The observed rate laws, product distributions, kinetic isotope effects, solvent effects, and thermochemical parameters are accounted for by the proposed mechanistic scheme. Significant support of the proposed scheme at every crucial step is provided by a new type of semi-empirical molecular-orbital calculation which is parameterized via known bond-dissociation energies. The results may serve as a starting point for more detailed calculations. Generalization to other transition-metal catalyzed systems is not yet possible. 

Chevrier et al., 1983), solvent effects (Bensaude et al., 1979), and the effect of added salt on the rate of reaction (Bensaude et al., 1978) have been studied to provide information about this process. Molecular-orbital calculations confirm that a suitable transition state for the reaction is one involving bridging water molecules (Field et al., 1984). 

Pullman, B., Courriere, P., and Berthod, H. (1974) Molecular orbital studies on the conformation of hallucinogenic indolealkylamines and related compounds. The isolated molecules and the solvent effect. J. Med. Chem.. 17 439-447. 

The solvent effect on the azo-hydrazone equilibrium of 4-phenylazo-l-naphthol has been modelled using ab initio quantum-chemical calculations. The hydrazone form is more stable in water and in methylene chloride, whereas methanol and iso-octane stabilise the azo form, The calculated results were in good agreement with the experimental data in these solvents. Similar studies of l-phenylazo-2-naphthol and 2-phenylazo-l-naphthol provided confirmation. Substituent effects in the phenyl ring were rationalised in terms of the HOMO-LUMO orbital diagrams of both tautomeric forms [53]. 

The rationalization of the conformational anomeric effect solely based on electrostatic interactions fails to account for these solvent effects. Another interpretation based on bond polarizability in 1,1-dialkoxyalkyl systems calls electronic transfer from a non bonding electron pair of one oxygen atom to the empty cr c 0 orbital from the other alkoxy substituent (Fig. 10).16... 

Solvent polarity may affect the absorption characteristics, in particular since the polarity of a molecule usually changes when an electron is moved from one orbital to another. Solvent effects of up to 20 nm may be observed with carbonyl compounds. Thus the absorption of acetone occurs at 279 nm in n-hexane, 270 nm in... 

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