Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses.

@article{Zikowski2006CooperativityIH,
  title={Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses.},
  author={Marcin Zi{\'o}łkowski and Slawomir J. Grabowski and Jerzy Leszczynski},
  journal={The journal of physical chemistry. A},
  year={2006},
  volume={110 20},
  pages={6514-21}
}
The H(2)CO...(HF)(n) (n = 1, ..., 9) complexes were investigated using the MP2 method and the following basis sets: 6-311++G(d,p), aug-cc-pVDZ and aug-cc-pVTZ. It was found that the cooperativity effect enhances significantly the F-H...O hydrogen bond; in some of cases one can detect the covalent nature of hydrogen bonding. To deepen the nature of the interactions investigated, the scheme of decomposition of the interaction energy was applied; for stronger H-bonds where the cooperativity is… CONTINUE READING

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