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Ab Initio and DFT Study of the conformational Energy Hypersurface of cyclic Gly-Gly-Gly
(American Chemical Society, 2009-10)
The multidimensional conformational potential energy hypersurface (PEHS) of cyclic Gly-Gly-Gly (1,4,7triazonane-2,5,8-trione) was comprehensively investigated at the Hartree-Fock (RHF/6-31G(d)) level of theory. The equilibrium ...
Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis
(John Wiley & Sons Inc, 2008-01-30)
The multidimensional conformational potential energy hypersurfaces (PEHSs) for cis-cis-cis 1,4,7 cyclononatriene (I), Tribenzocyclononatriene (TBCN) (II), and cis-cis-cis cyclic triglycine (III) were comprehensively ...