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Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules.

The article presents a study on the use of thermodynamic and spectroscopic data of density functionals to assess and improve the accuracy of computational method in predicting the properties of mechanically interlocked molecules. It says that the use of quantum mechanics and force field benefited th...

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Published in:Journal of the American Chemical Society Vol. 130; no. 45; pp. 14928 - 14930
Main Authors: Benitez, Diego, Tkatchouk, Ekaterina, Yoon, Il, Stoddart, J. Fraser, Goddard III, William A.
Format: Article
Published: American Chemical Society 11/12/2008
Subjects:
Density functionals
Polycyclic compounds
Thermodynamics
Spectrum analysis
Molecular electronics
Quantum theory
Online Access:View this record in EBSCOhost
Summary:The article presents a study on the use of thermodynamic and spectroscopic data of density functionals to assess and improve the accuracy of computational method in predicting the properties of mechanically interlocked molecules. It says that the use of quantum mechanics and force field benefited the molecular electronics for the accuracy of the calculation. Moreover, geometry optimization is excellent for noncovalently bound system if the MO6 class of functionals does not include HF exchange.