Research in Physical Chemistry
My primary interest is in computational chemistry and molecular visualization. I am currently focused on understanding how solvent environment shifts equilibrium concentrations in the keto-enol tautomerism of acetylacetone. The equilibrium concentrations of different tautomers (tautomers are isomers which differ in the position of electrons and protons within the compound) can be influenced by changing the conditions of a solution (e.g. dielectric strength). Most reactions take place in solutions and it is important to understand solute-solvent effects that effect equilibrium and can lead to different reaction outcomes. We investigate these solute-solvent effects at the molecular level combining high-level computational calculations and statistical modeling of conformers.
My secondary 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.
Vincent DeTuri is a graduate of the class of 1994 from the University of San Diego. 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. DeTuri started as an assistant professor in the fall of 2001 at Ithaca College and continues teaching courses in physical and analytical chemistry.
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,
Recent Student Presentations
Adam Zimmer "Using citrate concentration to determine postmortem interval of forensically-significant skeletal material" AAPA Annual Meeting, Knoxville 2013
Mary Marisa and Kathleen Sampson "Keto-enol tautomerism of acetylacetone: Modeling solvation using effective fragment potential" ACS National Meeting, New Orleans 2013
Jade Pratt and Juan Duchimaza "Keto-enol tautomerism of acetylacetone: Modeling solvation using effective fragment potential" ACS National Meeting, Anaheim 2011
Dan Cordaro "Proton transfer between chloroform and methoxide in methanol: Microsolvation study of carbanion formation in a protic solvent" ACS National Meeting, Chicago 2007
Joseph Livingston "Proton mobility in methoxide-methanol clusters" ACS National Meeting, Chicago 2007