Evaluation of density functionals and semiempirical methods for highly fluorinated amines and hydrocarbons

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Highly fluorinated solvent compounds are used in a wide variety of applications including lubricant technology, organic synthesis, heat transfer, and battery technology. Our laboratory has developed and validated databases of geometries, dipole moments and potential energy curves for a series of highly fluorinated solvents, including trialkylamines and hydrocarbons, using a large selection of density functional theory levels, coupled-cluster calculations and semiempirical methods. Geometries obtained from high-level DFT help to elucidate the coordinative properties of such solvents, confirming that perfluorinated trialkylamines have nearly perfectly planar geometry at their nitrogen centers, and owe their inertness primarily to negligible basicity and a vanishing dipole moment. The MPW1B95, TPSSh and B97-2 functionals performed especially well against experiment for our compound set and should prove useful for analyzing perfluorinated solvents of industrial, environmental and biological importance.

Original languageEnglish (US)
Title of host publicationAbstracts of Papers - 232nd American Chemical Society Meeting and Exposition
StatePublished - Dec 1 2006
Event232nd American Chemical Society Meeting and Exposition - San Francisco, CA, United States
Duration: Sep 10 2006Sep 14 2006

Publication series

NameACS National Meeting Book of Abstracts
Volume232
ISSN (Print)0065-7727

Other

Other232nd American Chemical Society Meeting and Exposition
CountryUnited States
CitySan Francisco, CA
Period9/10/069/14/06

Fingerprint Dive into the research topics of 'Evaluation of density functionals and semiempirical methods for highly fluorinated amines and hydrocarbons'. Together they form a unique fingerprint.

Cite this