Influence of substituents on bond lengths

Pseudopotential SCF calculations for Y3C-X, Y=H, F; X=H, F, Cl, PH2, PF2 and a simple model, simulating the substituents by a homogeneous, electric field, are presented in order to rationalize the substitution effect on the C-X bond

The Question of bending of the Alkaline Earth Dihalides MX2_2 (M = Be, Mg, Ca, Sr, Ba; X = F, C1, Br, I). An ab Initio Pseudopotential Study

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Electron affinities of alkaline-earth atoms by means of different density functionals

Various correlation energy density functionals have been used to evaluate the electron affinities of the alkaline-earth atoms. A related approach based on polarization potentials was also tested. The results give evidence for the existence of stable negative ions of the atoms Ca, Sr, and Ba. The various density functionals perform relatively well yielding qualitatively correct predictions. © 1989 The American Physical Society

Coupled electron pair calculations for R–C≡E molecules (E = N, P, As or Sb)

The effect of substituents R (R = H, H 3 C, F or H 5 C 6) on C≡E groups in alkylidyne compounds R - C ≡ E (E = N, P, As or Sb) has been studied at the level of valence electron CEPA (coupled electron pair approximation) calculations. Although the reactivities of R-C ≡ E compounds differ widely (depending on E), the isolated molecules all have surprisingly similar electronic structures. For the H, H 3,C and F species, our calculated bond lengths r e,(R- C) and r e,(C ≡E) agree well with experimental values where such are known. Along with the force constants, some trends for the changes in bond strength emerge. A plausible dependence of the dipole moments on E is observed. For benzonitrile (H 5 C 6 - C ≡N), published experimental values of the C - C( ≡ N) bond length differ. The problem is explored using several basis sets and methods to obtain a value of 1.436(10)A. The C...C( ≡P) bond length in benxylidynephosphane (H 5,C6,-C≡P) is calculated to be 1.435(10)A. Possible uncertainties of some of the experimental values are discussed

Theoretical and experimental study of diamagnetic and paramagnetic products from thermal and light-induced alkyl transfer between zinc or magnesium dialkyls and 1,4-diaza-1,3-butadiene substrates

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