Vibrational frequencies and structural determinations of tetraisocyanatosilane.
The normal mode frequencies and corresponding vibrational assignments of Si(NCO)(4) are examined theoretically using the GAUSSIAN 98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (Si-N stretch, N-C-O symmetric stretch, N-C-O asymmetric stretch, N-C-O bend, Si-N-C bend, and N-Si-N bend) utilizing the T(d) symmetry of the molecule. Uniform scaling factors were derived for each type of motion. Predicted infrared and Raman intensities are reported.
Jensen
James O
JO
US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Grounds, 21010-5424, USA. james.jensen@sbccom.apgea.army.mil
D019295:Computational Biology; D017953:Isocyanates / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017655:Silicon Compounds / Q000737:chemistry*
D017953:Isocyanates; D017655:Silicon Compounds