Search results for "Walsh diagram"
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Extension of Walsh's rules to more general systems
1972
It is demonstrated that location of hydrogen atoms within bonding distance of a simple triatomic molecule can alter the order of energy levels relative to that of the parent system without significantly changing the behavior of the orbital energies under geometrical variation. As a result the ground state electronic configurations of H n AB2 systems often differ from those of triatomics with the same number of electrons and this fact is shown to be directly responsible for the existence of such distinctive geometrical structures as those possessed by cyclopropane, cyclopropyl and allyl cations and cyclopropene. Thus the familiar prescription of Walsh's rules which states that isoelectronic …
Stability of Borane−Adduct Complexes: A G-2 Molecular Orbital Study
1997
Complexation energies of H3BXHn and [H3BXHn-1]- complexes (X = N, O, F, P, S, and Cl) (n = 3, 2, 1) have been computed at the G-2 level of theory. The formation of H3BXH3 (X = N, P) is found to be more favored than the formations of H3BXH2 (X = O, S) and H3BXH (X = F, Cl). The qualitative features of the molecular orbital interaction (the correlation diagrams) of H3BNH3 (C3v symmetry group), H3BOH2 (Cs symmetry group), and H3BFH (Cs symmetry group) complexes are presented. These diagrams show that the σ character of the B−X bond decreases and the π character increases when the electronegativity of X increases and indicate that the B−X bond cannot be treated only in terms of the simplest mod…