Systematic Study of 9 Hydrogen-Bonded Dimers Involving Nh3, Oh2, and Hf

Dill, J. D., Allen, L. C., Topp, W. C., Pople, J. A. (1975) Systematic Study of 9 Hydrogen-Bonded Dimers Involving Nh3, Oh2, and Hf. Journal of the American Chemical Society, 97 (25). pp. 7220-7226.

URL: https://www.researchgate.net/publication/231473666...
DOI: 10.1021/ja00858a004

Abstract

The nine H-bonded dimers of NH3, OH2, and HF have been calculated by ab initio molecular orbital theory at the 6-31G* level with geometry optimization. Calculated dimerization energies (kilocalories/mole) are: H3N⋯HNH2, 2.9; H3N⋯HOH, 6.5; H3N⋯HF, 12.2; H2O⋯HNH2, 2.8; H2O⋯HOH, 5.6; H2O⋯HF, 9.2; HF⋯HNH2, 2.6; HF⋯HOH, 4.0; HF⋯HF, 5.9. Energies and geometries are compared with available experimental and ab initio values from the literature.

Item Type: Paper
Subjects: Investigative techniques and equipment
CSHL Authors:
Communities: Cold Spring Harbor Laboratory of Quantitative Biology
Depositing User: Elizabeth Pessala
Date: 1975
Date Deposited: 31 Jan 2019 15:16
Last Modified: 31 Jan 2019 15:16
URI: https://repository.cshl.edu/id/eprint/37606

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