Abstract
The ground state rotational spectra of SiH3CN and its29Si,30Si,13C,15N,d1,d2, andd3isotopic species have been measured by Fourier transform microwave spectroscopy and by millimeterwave spectroscopy. Accurate rotational, centrifugal distortion, and14N and D nuclear quadrupole coupling constants have been derived. The dipole moment of the parent species has also been measured, μ = 3.4400(42) D. The structure, force field, dipole moment, and nuclear quadrupole coupling constants have been calculatedab initioat the SCF, MP2, and B3LYP levels using triple zeta polarized basis sets. The experimentalro,rs, andrzstructures have been determined. An approximate equilibrium structure has been obtained by combining the experimental results and theab initiocalculations:re(CN) = 1.159 Å,re(SiC) = 1.848 Å,re(SiH) = 1.470 Å, and ∠(HSiC) = 107.4°.
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