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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Detalles Bibliográficos
Publicado en:	Journal of the American Chemical Society Vol. 130; no. 45; pp. 14928 - 14930
Autores principales:	Benitez, Diego, Tkatchouk, Ekaterina, Yoon, Il, Stoddart, J. Fraser, Goddard III, William A.
Formato:	Artículo
Publicado:	American Chemical Society 11/12/2008
Materias:	Density functionals Polycyclic compounds Thermodynamics Spectrum analysis Molecular electronics Quantum theory
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	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.