DOI: 10.1002/cphc.200700715. Predicting CH/π Interactions with Nonlocal Density Functional Theory

Predicting CH/π Interactions with Nonlocal Density Functional Theory

10.1002/cphc.200700715

Crossref journal-article

Wiley

ChemPhysChem (311)

Abstract

AbstractWe examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, namely the weak bond between an aromatic π system and an aliphatic CH group. The new functional is a significant improvement over traditional density functionals, providing results which compare favorably to high‐level quantum‐chemistry techniques, but at considerably lower computational cost. Interaction energies in several model CH/π systems are in good general agreement with coupled‐cluster calculations, though equilibrium distances are consistently overpredicted when using the revPBE functional for exchange. The new functional predicts changes in energy upon addition of halogen substituents correctly.

Bibliography

Hooper, J., Cooper, V. R., Thonhauser, T., Romero, N. A., Zerilli, F., & Langreth, D. C. (2008). Predicting Cï£¿H/Ï Interactions with Nonlocal Density Functional Theory. ChemPhysChem, 9(6), 891â895. Portico.

Authors 6

Joe Hooper (first)
Valentino R. Cooper (additional)
Timo Thonhauser (additional)
Nichols A. Romero (additional)
Frank Zerilli (additional)
David C. Langreth (additional)

References 39 Referenced 39

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{'key': 'e_1_2_6_16_2', 'volume-title': 'The CH/π Interaction', 'author': 'Nishio M.', 'year': '1998'} / The CH/π Interaction by Nishio M. (1998)
{'key': 'e_1_2_6_17_2', 'volume-title': 'The Weak Hydrogen Bond', 'author': 'Desiraju G. R.', 'year': '1999'} / The Weak Hydrogen Bond by Desiraju G. R. (1999)
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Dates

Type	When
Created	17 years, 5 months ago (March 26, 2008, 12:52 p.m.)
Deposited	1 year, 10 months ago (Oct. 10, 2023, 11:45 p.m.)
Indexed	3 months, 4 weeks ago (April 28, 2025, 12:49 p.m.)
Issued	17 years, 4 months ago (April 11, 2008)
Published	17 years, 4 months ago (April 11, 2008)
Published Online	17 years, 4 months ago (April 11, 2008)
Published Print	17 years, 4 months ago (April 21, 2008)

Funders 0

None

BibTeX

@article{Hooper_2008, title={Predicting CH/π Interactions with Nonlocal Density Functional Theory}, volume={9}, ISSN={1439-7641}, url={http://dx.doi.org/10.1002/cphc.200700715}, DOI={10.1002/cphc.200700715}, number={6}, journal={ChemPhysChem}, publisher={Wiley}, author={Hooper, Joe and Cooper, Valentino R. and Thonhauser, Timo and Romero, Nichols A. and Zerilli, Frank and Langreth, David C.}, year={2008}, month=apr, pages={891–895} }

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