Vibrational frequencies and structural determinations of 1,1-dicyanocyclopropane.
The vibrational frequencies and corresponding normal mode assignments of 1,1-dicyanocyclopropane are examined theoretically using the Gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one nine types of motion predicted by a group theoretical analysis (C-H stretch, C[triple bond]N stretch, C-C stretch, C-C[triple bond]N bend, C-C-C bend, CH2 scissors, CH2 wag, CH2 rock, CH2 twist) utilizing the C2v symmetry of the molecule. The molecular orbitals of 1,1-dicyanocyclopropane are also examined.
Jensen
James O
JO
US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Grounds, MD 21010-5424, USA. james.jensen@sbccom.apgea.army.mil
D003198:Computer Simulation; D003521:Cyclopropanes / Q000737:chemistry*; D008958:Models, Molecular
D003521:Cyclopropanes