Theoretical Prediction of Nuclear Magnetic Shielding Constants of Acetonitrile

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dc.contributor.authorAdam, Ahmad Yahiaen
dc.contributor.committeechairGandour, Richard D.en
dc.contributor.committeememberValeev, Edward F.en
dc.contributor.committeememberTroya, Diegoen
dc.contributor.departmentChemistryen
dc.date.accessioned2017-04-04T19:49:06Zen
dc.date.adate2012-05-31en
dc.date.available2017-04-04T19:49:06Zen
dc.date.issued2012-05-10en
dc.date.rdate2016-09-27en
dc.date.sdate2012-05-16en
dc.description.abstractGauge 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.en
dc.description.degreeMaster of Scienceen
dc.identifier.otheretd-05162012-072735en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-05162012-072735/en
dc.identifier.urihttp://hdl.handle.net/10919/76769en
dc.language.isoen_USen
dc.publisherVirginia Techen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectMolecular Dynamics Simulationen
dc.subjectQuantum Chemical Modelsen
dc.subjectMagnetic Propertiesen
dc.subjectAcetonitrileen
dc.titleTheoretical Prediction of Nuclear Magnetic Shielding Constants of Acetonitrileen
dc.typeThesisen
dc.type.dcmitypeTexten
thesis.degree.disciplineChemistryen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.levelmastersen
thesis.degree.nameMaster of Scienceen

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