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.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Chemistry

Department dc:contributor.department

Chemistry

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

2012

Author dc:creator

• Adam, Ahmad Yahia

Chair dc:contributor.committeechair

• Gandour, Richard D.

Committee members dc:contributor.committeemember

• Valeev, Edward F.
• Troya, Diego

• Molecular Dynamics Simulation
• Quantum Chemical Models
• Magnetic Properties
• Acetonitrile

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Language dc:language.iso

en_US

Dc Identifier Other

etd-05162012-072735

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/76769