Fall 2009 Courses
- Physical Chemistry I [CHEM-33100]
- Computational Chemistry [CHEM-44200]
Research in Physical Chemistry
My primary interest is using high level molecular orbital calculations to model mechanisms of proton transfer between carbon acids and methoxide in the gas phase and solution. Our group attempts to model the solvent effects of methanol molecules on the overall mechanism of the proton transfer reaction.
To mimic these solution effects, microsolvation methods are employed, and my group's second project deals with modeling methanol clusters up to 20 molecules. Recent acquisition of a triple quadrupole mass analyzer with an atmospheric electrospray ionization source will provide experimental data for the solvated clusters. This, in combination with the previous project, allows us to model complex solvation and reaction systems in very new ways.
Our third project deals with the ion-channeling abilities of the protein valinomycin. We are currently investigating the mechanisms of dehydrohalogenation reactions within the active site of valinomycin in order to model certain alkali metal complexations that occur within the human body.
Vincent DeTuri is a graduate of the class of 1994 from the University of San Diego (chemistry department). After receiving his BA in chemistry from USD, he went on to graduate work at the University of Nevada at Reno chemical physics program, where he received his PhD in chemical physics. DeTuri started at Ithaca College in the summer of 1999 as a Dreyfus Fellow working with Heinz Koch. As a Dreyfus Fellow he taught physical chemistry and developed a computational chemistry and instrumental analysis course for Ithaca College as well as aiding in the development of a computational component to our integrated lab courses. DeTuri started as an assistant professor in the fall of 2001 at Ithaca College and continues teaching courses in physical and analytical chemistry. He maintains an active research group investigating the mechanisms of proton transfer reactions in the gas phase and in solution.
Selected Publications (undergraduates are in bold)
Pires, Marcos M.; DeTuri, Vincent F. Structural, energetic, and infrared spectra insights into methanol clusters (CH3OH)n, for n = 2-12, 16, 20. ONIOM as an efficient method of modeling large methanol clusters. Journal of Chemical Theory and Computation, 2007, 3, 1073-1082.
DeTuri, Vincent F.; Koch, Heinz F.; Koch, Judith G.; Lodder, Gerrit; Mishima, Masaaki; Zuilhof, Han; Abrams, Neal M.; Anders, Cecily E.; Biffinger, Justin C.; Han, Patrick; Kurland, Adam R.; Nichols, Jason M.; Ruminski, Anne M.; Smith, Patricia R.; Vasey, Karen D. Comparison of gas-phase acidities of some carbon acids with their rates of hydron exchange in methanolic methoxide. Journal of Physical Organic Chemistry 2006, 19, 308-317.
Ervin, Kent M.; DeTuri, Vincent F. Anchoring the Gas-Phase Acidity Scale. Journal of Physical Chemistry A 2002, 106, 9947-9956.
DeTuri, Vincent F.; Ervin, Kent M. Competitive Threshold Collision-Induced Dissociation: Gas-Phase Acidities and Bond Dissociation Energies for a Series of Alcohols. Journal of Physical Chemistry A 1999, 103, 6911-6920.
DeTuri, Vincent F.; Su, Moon A.; Ervin, Kent M. Dynamics of endoergic bimolecular proton transfer reactions: F- + ROH → HF + RO- [R = H, CH3, CH3CH2, (CH3)2CH, and (CH3)3C]. Journal of Physical Chemistry A 1999, 103, 1468-1479.
DeTuri, Vincent F.; Ervin, Kent M. Proton transfer between Cl- and C6H5OH. O-H bond energy of phenol. International Journal of Mass Spectrometry and Ion Processes 1998,
Selected Student Presentations
DeTuri, Vincent F.; Sprague, Matthew K. Energetic and geometric insights of methoxide in methanol CH3O-(CH3OH)n, for n = 1-20. Abstracts of Papers, 229th ACS National Meeting, San Diego, CA, United States, March 13-17, 2005
DeTuri, Vincent F.; Killeen, Jordan. Solution effects on the proton-bound species [CCl3.bul.H.bul.OCH3]- in methanol by ab initio and density functional techniques. Abstracts of Papers, 225th ACS National Meeting, New Orleans, LA, United States, March 23-27, 2003
DeTuri, Vincent F.; Pires, Marcos M. Energetic and geometric insights into methanol clusters (CH3OH)n, for n = 2-20. Abstracts of Papers, 225th ACS National Meeting, New Orleans, LA, United States, March 23-27, 2003
DeTuri, Vincent F.; Nichols, Jason M.; Abrams, Neal M.; Koch, Heinz F.; Zuilhof, Han; Mishima, Masaaki. Proton-transfer reactions between carbon acids and methoxide by density-functional techniques. Book of Abstracts, 219th ACS National Meeting, San Francisco, CA, March 26-30, 2000
DeTuri, Vincent F.; Nichols, Jason M.; Koch, Heinz F.; Zuilhof, Han. Molecular orbital calculations on proton-transfer reactions of halogenated carbon acids in methoxide. Book of Abstracts, 219th ACS National Meeting, San Francisco, CA, March 26-30, 2000
Koch, Heinz F.; Abrams, Neal M.; DeTuri, Vincent F.; Lodder, Gerrit; Mishima, Masaaki. Comparison of gas phase and kinetic acidities in methanolic sodium methoxide. Book of Abstracts, 219th ACS National Meeting, San Francisco, CA, March 26-30, 2000