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Ab initio coupled Hartree-Fock calculation of the 29Si NMR shielding constants in SiH4, Si2H6, Si2H4 and H2SiO

โœ Scribed by J.A. Tossell; Paolo Lazzeretti

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
431 KB
Volume
128
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Ab initio coupled Hartree-Fock perturbation theory (CHFPT) using large, flexible bases of gaugeless Gaussian orbitals is used to calculate the %i chemical shielding tensors, o,,, of SiH4, Si2H6, SiZH4 and Hr.Si0.'Si2H4 is deshielded with respect to SiH, by an average of 134 ppm and the range of principal axis values of the shielding tensor is 291 ppm. In contrast, Si2H6 is shielded with respect to SiH, by 21 ppm on the average and its range of principal axis shielding values is only 23 ppm. The large deshielding and anisotropy of S&H4 arise primarily from excitations of electrons from the Si-Si sigma bonding (8) MO into the Si-Si ti orbital induced by the magnetic field component lying in the molecular plane and perpendicular to the Si-Si axis.

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