"Natural Bond Orbitals" · 2 results · Global ETD Search

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Showing 1 to 2 of 2 for “"Natural Bond Orbitals"”.

Application of Density Functional Theory to Study the Mechanism of Alkali Metal Enolate Oxidation by N-sulfonyloxaziridines, Umpolung Amide Synthesis from Halo-Amino-Nitro Alkanes, Alkali-Metal Catalyzed Transfer Hydrogenation of Ketones, and Asymmetric Catalyzed Aza-Henry Reactions

Foy, HaydenBrock University2019

… catalyzed by HMeOQuin((Anth)Pyr)-BAM was an H-bonding manifold of specific hetero- and homonuclear hydrogen bonding motifs (N-H-O and N-H-N respectively) observed in the favored transition state structure (syn-(2S,3R)-TS(eq)). There was a central theme of sterics and other non-covalent …

brock Repository record for Application of Density Functional Theory to Study the Mechanism of Alkali Metal Enolate Oxidation by N-sulfonyloxaziridines, Umpolung Amide Synthesis from Halo-Amino-Nitro Alkanes, Alkali-Metal Catalyzed Transfer Hydrogenation of Ketones, and Asymmetric Catalyzed Aza-Henry Reactions (opens in a new tab)
Quantum mechanical analysis of donor-acceptor interactions in organometallic complexes and comparative analysis of class size and teacher experience on student satisfaction and learning

Flener, Charity E.University of Illinois at Urbana-Champaign2010

… to investigate the geometries and metal-ligand bonding in nickel complexes of bidentate phosphines, Ni(CO)2(R2P(CH2)nPR2) and NiH2(R2P(CH2)nPR2), where n = 1, 2, or 3; and R = H, Me, CF3, Et, i-Pr, t-Bu, Ph, OMe, or F. The net donor/acceptor properties of the phosphine ligands can be deduced …

uiuc Repository record for Quantum mechanical analysis of donor-acceptor interactions in organometallic complexes and comparative analysis of class size and teacher experience on student satisfaction and learning (opens in a new tab)