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Palazzo T.A.,University of California at Davis | Truong T.T.,University of California at Davis | Wong S.M.T.,University of California at Davis | Mack E.T.,University of California at Davis | And 7 more authors.
Journal of Chemical Education | Year: 2015

An applied computational chemistry laboratory exercise is described in which students use modern quantum chemical calculations of chemical shifts to assign the structure of a recently isolated natural product. A pre/post assessment was used to measure student learning gains and verify that students demonstrated proficiency of key learning objectives. © 2014 The American Chemical Society and Division of Chemical Education, Inc.

Marhenke J.,Butte College | Pierri A.E.,University of California at Santa Barbara | Lomotan M.,Sonoma State University | Damon P.L.,Sonoma State University | And 2 more authors.
Inorganic Chemistry | Year: 2011

Flash and continuous photolysis studies of (μ-pdt)[Fe(CO) 3] 2 under excess CO were conducted in coordinating and noncoordinating solvents. The back-reaction of CO with the photoproduct showed second-order kinetics with k CO values of 1.0 × 10 8, 3.4 × 10 6, 1.2 × 10 6, and 0.90 M -1 s -1 in hexanes, benzene, toluene, and THF, respectively. These data indicate a solvent-coordinated intermediate as one photoproduct, but other long-lived species were also apparent. © 2011 American Chemical Society.

Nguyen Q.N.N.,University of California at Davis | Lodewyk M.W.,Butte College | Bezer S.,University of North Carolina at Chapel Hill | Gagne M.R.,University of North Carolina at Chapel Hill | And 2 more authors.
ACS Catalysis | Year: 2015

The impact of the macrodipole of peptide helices on catalysis was examined using density functional theory calculations. Transition state structures for histidine-containing polyalanine nucleophilic catalysts adding to carbonyls were computed, and the impact of both global and local noncovalent interactions was assessed. Although the peptide macrodipole appears to influence energy barriers, local interactions dominate. © 2015 American Chemical Society.

Pauli G.F.,University of Illinois at Chicago | Niemitz M.,PERCH Solutions Ltd | Bisson J.,University of Illinois at Chicago | Lodewyk M.W.,Butte College | And 12 more authors.
Journal of Organic Chemistry | Year: 2016

The revision of the structure of the sesquiterpene aquatolide from a bicyclo[2.2.0]hexane to a bicyclo[2.1.1]hexane structure using compelling NMR data, X-ray crystallography, and the recent confirmation via full synthesis exemplify that the achievement of "structural correctness" depends on the completeness of the experimental evidence. Archived FIDs and newly acquired aquatolide spectra demonstrate that archiving and rigorous interpretation of 1D 1H NMR data may enhance the reproducibility of (bio)chemical research and curb the growing trend of structural misassignments. Despite being the most accessible NMR experiment, 1D 1H spectra encode a wealth of information about bonds and molecular geometry that may be fully mined by 1H iterative full spin analysis (HiFSA). Fully characterized 1D 1H spectra are unideterminant for a given structure. The corresponding FIDs may be readily submitted with publications and collected in databases. Proton NMR spectra are indispensable for structural characterization even in conjunction with 2D data. Quantum interaction and linkage tables (QuILTs) are introduced for a more intuitive visualization of 1D J-coupling relationships, NOESY correlations, and heteronuclear experiments. Overall, this study represents a significant contribution to best practices in NMR-based structural analysis and dereplication. © 2016 American Chemical Society.

Wedler H.B.,University of California at Davis | Boyes L.,Petaluma High School | Davis R.L.,University of California at Davis | Flynn D.,University of California at Davis | And 8 more authors.
Journal of Chemical Education | Year: 2014

Curricula for three chemistry camp experiences for blind and visually impaired (BVI) individuals that incorporated single- and multiday activities and experiments accessible to BVI students are described. Feedback on the camps from students, mentors, and instructors indicates that these events allowed BVI students, who in many cases have been discouraged from doing science, to understand that chemistry can be made accessible and that they can think about chemistry on a level comparable to their sighted peers. © 2013 The American Chemical Society and Division of Chemical Education, Inc.

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