Molecular-orbital calculations on:

Conversely, these factors dictate that molecular orbital calculations on metals yield less reliable results than with organic corn poiin ds. 

Recently H. L. Jones and D. L. Beveridge have presented molecular orbital calculations on the electronic structure of 2,3-pyrid5me explaining the exclusive formation of 2-aminopyridine from this intermediate [Tetrahedron Letters No. 24, 1577 (1964)]. 

Semi-empirical molecular orbital calculations on the phosphorane (96)... 

Molecular orbital calculations on ethylene indicate that the lowest energy excited singlet and triplet states have a twisted geometry.(2) This geometry helps minimize electron-electron repulsion. Figure 9.1 gives the calculated... 

Morris, J. H., and P. G. Perkins Derivatives of Cyclotetrazenoborane. Part I. Molecular-orbital Calculations on Derivatives of Cyclotetrazenoborane. J. chem. Soc. [London] A 1966, 576. 

Pullman, B., and A. Pullman. 1974. Molecular Orbital Calculations on the Conformation of Amino Acid Residues of Proteins. Adv. Protein Chem. 28, 347-526. 

Recently, molecular orbital calculations on some iron complexes have been made by Gray and his co-workers (2, 30). These values for ferrous complexes are plotted in Figure 2 as the dashed line [3d 4s (MO)]. Hence, Mossbauer spectroscopy provides estimates for the 4s electron contribution for molecular orbital calculations. This correlation does not hold for high spin complexes such as FeCb" and FeFe ". Bersuker (3, 4) has attempted to relate both S and AEq directly to molecular orbital parameters. Using the equations developed from this approach, Bersuker, Gordanskii, and Makarov (5) have concluded that in tin tetrahalides the role of dx-Px bonding is significant. 

Molecular Orbital Calculations on the Conformation of Amino Acid Residues of Proteins... 

Ultraviolet spectra of benzoic acid in sulphuric acid solutions, published by Hosoya and Nagakura (1961), show a considerable medium effect on the spectrum of the unprotonated acid, but a much smaller one in concentrated acid. The former is probably connected with a hydrogen-bonding interaction of benzoic acid with sulphuric acid which is believed to be responsible for a peculiarity in the activity coefficient behaviour of unprotonated benzoic acid in these solutions (see Liler, 1971, pp. 62 and 129). The absence of a pronounced medium effect on the spectra in >85% acid is consistent with dominant carbonyl oxygen protonation. In accordance with this, Raman spectra show the disappearance in concentrated sulphuric acid of the carbonyl stretching vibration at 1650 cm (Hosoya and Nagakura, 1961). Molecular orbital calculations on the structure of the carbonyl protonated benzoic acid have also been carried out (Hosoya and Nagakura, 1964). 

For example, Horowitz (Revue Roumalne de Chlmle, 1978, 23, 603-611) performed Huckel molecular orbital calculations on a substituted, symmetrical trlazlne which demonstrated the alternating charge system In the ring. 

Molecular orbital calculations on these systems show that the fluorenyl... 

ASED (Atom Superposition and Electron Delocalization) molecular orbital calculations on the formation of monomeric 1-triazolylborane by the process BH3-I-triazole H2-f H2B(Tz) indicate... 

There has been considerable interest in theoretical and quantum chemical calculations applied to the bipyridines over the past 25 years. 7i-Electron distributions, electron densities, and molecular orbital calculations on all the bipyridines have been determined, and the results are generally in accord with the known chemical reactions of the molecules.Calculations applied to 2,2 -, 3,3 -, and 4,4 -bipyridines have been correlated with ionization potentials,and reduction potentials ° "and electrical susceptibilities of most of the bipyridines have been determined.The ability of 3,3 - and 4,4 -bipyridines to act as electron-transfer bridges has been calculated. ... 

The PE spectra of 6H-cyclohepta[c]furan-6-one (and molecular orbital calculations on this system) have been reported (84BGJ856). 

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