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Theoretical Prediction of Nuclear Magnetic Shielding Constants of Acetonitrile

Gauge invariant shielding constants calculations of ?H, ?C, and ??N were calculated for acetonitrile in the gas and liquid phases. Dierent basis sets as well as dierent ab initio and DFT methods were tested to select a time-ecient level of theory with reasonable accuracy. The eect of nuclear motion on the shielding constants was also explored. To investigate solvent eects on the shielding constants of acetonitrile, dierent clusters were extracted from molecular dynamics simulations. Convergence to the experimental values varied for the dierent clusters. The geometry of the central molecule in a cluster played an important factor in reaching convergence. / Master of Science

Identiferoai:union.ndltd.org:VTETD/oai:vtechworks.lib.vt.edu:10919/76769
Date31 May 2012
CreatorsAdam, Ahmad Yahia
ContributorsChemistry, Gandour, Richard D., Valeev, Edward F., Troya, Diego
PublisherVirginia Tech
Source SetsVirginia Tech Theses and Dissertation
Languageen_US
Detected LanguageEnglish
TypeThesis, Text
Formatapplication/pdf
RightsIn Copyright, http://rightsstatements.org/vocab/InC/1.0/

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