Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 10, Pages 4727-4732Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00687
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Funding
- Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic [RVO: 61388963]
- Czech Science Foundation [P208/12/G016]
- Ministry of Education, Youth and Sports of the Czech Republic [LO1305]
- Alexander von Humboldt Foundation
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The effect of polar flattening on the stability of 32 halogen-bonded complexes was investigated by utilizing CCSD(T)/CBS, DFT, and DFT-SAPT/CBS methods. It is shown that the value of polar flattening increases with the decreasing value of studied isodensity. For the complexes investigated, the polar flattening based on the isodensity of 0.001 au reaches 0.2-0.3 angstrom and 10-15% in absolute and relative values, respectively. These geometrical changes induce differences in the stabilization energy up to 20%.
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