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- W910337189 abstract "A combination of experimental and computational approaches has provided details for the analysis of the steric, electrostatic and orbital interaction components of conformational effects operating in substituted heterocycles containing the 0-C-N, S-C-N, 0-C-0, S-C-0, 0-C-C-N, S-C-C-N, 0-C-C-0 and S-C-C-0 fragments. The orbital interactions in these heterocycles have been interpreted in terms of the interplay of the endoand exo-anomeric gauche interactions and the attractive and repulsive ethane-type gauche interactions. Ab i n i t i o molecular orbital calculations of acyclic molecules containing N-C-0 fragments have been used for the parameterization of the MM2(85) force field. The geometric and energetic behaviour of a number of acyclic and heterocyclic molecules containing N-C-0 anomeric fragments are reasonably well reproduced with the parameterized force field. An ab i n i t i o MO study, with the MINI-l* and 3 2 1 ~ * basis sets, of HXCH2YH (X,Y=S,Se,Te) molecules has been used to probe the existence of anomeric interactions involving second, third and fourth row heteroatoms. Bond length and bond angle trends in different conformations, the relative energies of conformers, and the methyl stabilization energies obtained in isodesmic reactions suggest that anomeric effects exist in these systems. Analysis of the results of semi-empirical MO (MNDO) and molecular mechanics calculations of a series of CHZ=CH-CH~X molecules (X=H, CH3, OCH3, OCOCH3, OH, F, C1) and the ab i n i t i o MO (3-21G) calculations of the molecules (X=H, OH, F, C1) indicate that the orbital interaction component is significant. Quantitative PMO analysis of the ab i n i t i o results for the molecules in which X=F,Cl has shown that the conformational preferences are dominated by the destabilizing orbital interactions and the unfavourable electrostatic interactions in gauche conformations. The geometrical preferences and the rotational barriers in sterically hindered diselenides and ditellurides have been probed by dynamic NMR measurements. Semiempirical MO (MNDO) calculations of model compounds are also described. The results are discussed in terms of steric factors and orbital interaction components." @default.
- W910337189 created "2016-06-24" @default.
- W910337189 creator A5005469639 @default.
- W910337189 date "1991-01-01" @default.
- W910337189 modified "2023-09-27" @default.
- W910337189 title "THE ORBITAL INTERACTION COMPONENT OF CONFORMATIONAL EFFECTS" @default.
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