Title page for ETD etd-05162012-072735


Type of Document Master's Thesis
Author Adam, Ahmad Yahia
Author's Email Address aadam@vt.edu
URN etd-05162012-072735
Title Theoretical Prediction of Nuclear Magnetic Shielding Constants of Acetonitrile
Degree Master of Science
Department Chemistry
Advisory Committee
Advisor Name Title
Gandour, Richard D. Committee Chair
Troya, Diego Committee Member
Valeev, Edward F. Committee Member
Keywords
  • Molecular Dynamics Simulation
  • Quantum Chemical Models
  • Magnetic Properties
  • Acetonitrile
Date of Defense 2012-05-10
Availability unrestricted
Abstract
Gauge invariant shielding constants calculations of 1H, 13C, and 15N were calculated for acetonitrile in the gas and liquid phases. Di erent basis sets as well as di erent ab initio and DFT methods were tested to select a time-ecient level of theory with reasonable accuracy. The e ect of nuclear motion on the shielding constants was also explored. To investigate solvent e ects on the shielding constants of acetonitrile, di erent clusters were extracted from molecular dynamics simulations. Convergence to the experimental values varied for the di erent clusters. The geometry of the central molecule in a cluster played an important factor in reaching convergence.
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