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- W2083426503 abstract "The vibrational frequencies and corresponding normal mode assignments of disilylcarbodiimide are examined theoretically using the gaussian98 set of quantum chemistry codes. MP2 and DFT (B3LYP) calculations predict a non-linear structure with C2 symmetry. All normal modes were successfully assigned to one of eight types of motion (NCN asymmetric stretch, NCN symmetric stretch, Si–H stretch, Si–N stretch, H–Si–H bend, SiH3 wag, SiH3 twist, and Si–N⋯N–Si torsion) utilizing the C2 symmetry of the molecule. Uniform scaling factors were derived for each type of motion. Predicted infrared and Raman intensities are reported. Calculated normal mode frequencies for disilylcarbodiimide-d6 are also reported." @default.
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- W2083426503 date "2004-10-01" @default.
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- W2083426503 title "Vibrational frequencies and structural determination of disilylcarbodiimide" @default.
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- W2083426503 doi "https://doi.org/10.1016/j.theochem.2004.07.042" @default.
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