Normal coordinate analyses of 3,5-dichlorophenylcyanamide

@article{Badawi2004NormalCA,
  title={Normal coordinate analyses of 3,5-dichlorophenylcyanamide},
  author={Hassan M. Badawi and Wolfgang F{\"o}rner},
  journal={Journal of Molecular Modeling},
  year={2004},
  volume={10},
  pages={178-184}
}
AbstractThe structure of 3,5-dichlorophenylcyanamide c-C6H3Cl2–NHCN was investigated by DFT-B3LYP and ab initio MP2 calculations with the 6-311+G** basis set. The planar to perpendicular rotational barrier was calculated to be of about 5 kcal mol−1 at both levels of calculation. The stability of the planar structure of the molecule was explained on the basis of conjugation effects between the cyanamide–NHCN moiety and the phenyl c-C6H5 ring in agreement with earlier NMR results. The CNC and the… 

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