D
David M. McCann
Researcher at University of Southern California
Publications - 16
Citations - 1116
David M. McCann is an academic researcher from University of Southern California. The author has contributed to research in topics: Time-dependent density functional theory & Density functional theory. The author has an hindex of 9, co-authored 16 publications receiving 1061 citations. Previous affiliations of David M. McCann include Concordia University.
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Journal ArticleDOI
A Complete Catalytic Cycle for Supramolecular Methanol‐to‐Olefins Conversion by Linking Theory with Experiment
David M. McCann,David Lesthaeghe,Philip W. Kletnieks,Darryl R. Guenther,Miranda J. Hayman,Veronique Van Speybroeck,Michel Waroquier,James F. Haw +7 more
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Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations?
TL;DR: The reliability of the TDDFT/GIAO methodology in determining ACs of molecules with small specific rotations of 65 conformationally rigid chiral molecules whose experimental [alpha]D values are small (<100 is examined.
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Determination of absolute configuration using density functional theory calculations of optical rotation and electronic circular dichroism: chiral alkenes.
TL;DR: The results define a "zone of indeterminacy" within which calculated [alpha]D values cannot be used to determine ACs with >95% confidence, leading to the conclusion that TDDFT calculations of ECD spectra are not yet of sufficient accuracy to routinely provide highly reliable ACs.
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Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism
TL;DR: The concerted application of the new methodologies to the determination of the absolute configuration (AC) of [3(2)](1,4)barrelenophanedicarbonitrile, 1, the first optically active barrelenophane is reported, showing that all three conformations a-c are simultaneously present in crystalline (+)-1.
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Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones.
Philip J. Stephens,David M. McCann,E. Butkus,Sigitas Stončius,J. R. Cheeseman,Michael J. Frisch +5 more
TL;DR: Con concerted TDDFT calculations of the transparent spectral region specific rotations and of the circular dichroism spectra originating in n --> pi C=O group excitations of four bicyclo-nonane diones give identical absolute configurations.