: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Acceptorless and Base-Free Dehydrogenation of Alcohols Mediated by a Dipyridylamine-Iridium(III) Catalyst

Preparation and Degradation of Rhodium and Iridium Diolefin Catalysts for the Acceptorless and Base-Free Dehydrogenation of Secondary Alcohols

Density functional theory (DFT) calculation has been used to reveal the mechanism of the Pd-catalyzed disilylation reaction of aryl halides. The DFT calculations indicate that the reaction starts with the oxidative addition of the C–I bond to the Pd(0) catalyst. Concerted metalation–deprotonation (CMD) can then generate a five-membered palladacycle. Insertion of Pd(II) into the Si–Si bond in disilane followed by two sequential steps of reductive eliminations yields the disilylation product and regenerates the Pd(0) catalyst. According to the NPA charge analysis along the reaction coordinates, the formal oxidative addition of the Si–Si bond to palladium could be considered as the insertion of palladium into the Si–Si bond. However, the conventional oxidative addition of the C–I bond to palladium is exactly an oxidation process with the electron transfer from the palladium atom to the C–I bond. Therefore, electron rich Pd(0) is beneficial for the oxidation process, and Pd(II) prone to acquire electrons is beneficial for the insertion process.

Oxidation of Pd(II) with disilane in a palladium-catalyzed disilylation of aryl halides: a theoretical view

Rhodium assisted peri-C–H activation in benzothiazolyl-hydrazone derivatized pyrene

Mechanisms and Activity of 1-Phenylethanol Dehydrogenation Catalyzed by Bifunctional NHC-IrIII Complex

Exploring the Chemoselective Dehydrogenative Silylation and Hydrogenation of Divinyldisiloxane with Hydrosilane from DFT Computation

Conjugated Microporous Poly(Aniline) Enabled Porous Carbons for Gas and Heavy Metal Ion Separation

On the Reaction of N-Alkylnitrilium Salts with Acetylenes: Synthesis of Substituted Quinolines.

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Mechanisms and Activity of 1-Phenylethanol Dehydrogenation Catalyzed by Bifunctional NHC-IrIII Complex

Exploring the Chemoselective Dehydrogenative Silylation and Hydrogenation of Divinyldisiloxane with Hydrosilane from DFT Computation

Conjugated Microporous Poly(Aniline) Enabled Porous Carbons for Gas and Heavy Metal Ion Separation

On the Reaction of N-Alkylnitrilium Salts with Acetylenes: Synthesis of Substituted Quinolines.