Density functional theory study of the properties of N-H...N, non-cooperativities, and intermolecular interactions in linear trans-diazene clusters up to ten molecules.

@article{Song2006DensityFT,
  title={Density functional theory study of the properties of N-H...N, non-cooperativities, and intermolecular interactions in linear trans-diazene clusters up to ten molecules.},
  author={H Song and He-Ming Xiao and Hai-Shan Dong},
  journal={The journal of physical chemistry. A},
  year={2006},
  volume={110 18},
  pages={6178-83}
}
We investigate aspects of N-H...N hydrogen bonding in the linear trans-diazene clusters (n=2-10) such as the N...H and N-H lengths, n(N) --> sigma(N-H) interactions, N...H strengths, and frequencies of the N-H stretching vibrations utilizing the DFT/B3LYP theory, the natural bond orbital (NBO) method, and the theory of atoms in molecules (AIM). Our… CONTINUE READING