The heterogeneous reactions of benzo[a]pyrene-d₁₂ (BaP-d₁₂), benzo[k]fluoranthene-d₁₂ (BkF-d₁₂), benzo[ghi]perylene-d₁₂ (BghiP-d₁₂), dibenzo[a,i]pyrene-d₁₄ (DaiP-d₁₄), and dibenzo[a,l]pyrene (DalP) with NO₂, NO₃/N₂O₅, and OH radicals were investigated at room temperature and atmospheric pressure in an indoor Teflon chamber and novel mono NO₂-DaiP, and mono NO₂-DalP products were identified. Quartz fiber filters (QFF) were used...
The heterogeneous reactions of benzo[a]pyrene-d₁₂ (BaP-d₁₂), benzo[k]fluoranthene-d₁₂ (BkF-d₁₂), benzo[ghi]perylene-d₁₂ (BghiP-d₁₂), dibenzo[a,i]pyrene-d₁₄ (DaiP-d₁₄), and dibenzo[a,l]pyrene (DalP) with NO₂, NO₃/N₂O₅, and OH radicals were investigated at room temperature and atmospheric pressure in an indoor Teflon chamber and novel mono NO₂-DaiP, and mono NO₂-DalP products were identified. Quartz fiber filters (QFF) were used...
NMR spectroscopy is the go-to technique for determining the solution structures of organic,
organometallic, and even macromolecular species. However, structure determination of nanoscale
aqueous inorganic clusters by NMR spectroscopy remains an unexplored territory. The few hydroxobridged
inorganic species well characterized by ¹H Nuclear Magnetic Resonance spectroscopy (¹H-NMR)
do not provide...
NMR spectroscopy is the go-to technique for determining the solution structures of organic,
organometallic, and even macromolecular species. However, structure determination of nanoscale
aqueous inorganic clusters by NMR spectroscopy remains an unexplored territory. The few hydroxobridged
inorganic species well characterized by ¹H Nuclear Magnetic Resonance spectroscopy (¹H-NMR)
do not provide...
Conspectus:
The flexibility, complexity, and size of contemporary organocatalytic transformations pose interesting and powerful opportunities to computational and experimental chemists alike. In this Account, we disclose our recent computational investigations of three branches of organocatalysis in which nonbonding interactions, such as C–H···O/N interactions, play a crucial role in the organization...
NMR spectroscopy is the go-to technique for determining the solution structures of organic, organometallic, and even macromolecular species. However, structure determination of nanoscale aqueous inorganic clusters by NMR spectroscopy remains an unexplored territory. The few hydroxobridged inorganic species well characterized by ¹H Nuclear Magnetic Resonance spectroscopy (¹H-NMR) do not provide...
The regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates is described, with DMAP giving preferential N-carboxylation and triazolinylidenes promoting selective C-carboxylation (both with up to >99 : 1 regioselectivity). An enantioselective O- to C-carboxyl variant using NHC catalysis is demonstrated (up to 92% ee), while mechanistic and DFT studies outline...
The heterogeneous reactions of benzo[a]pyrene-d₁₂ (BaP-d₁₂), benzo[k]fluoranthene-d₁₂ (BkF-d₁₂), benzo[ghi]perylene-d₁₂ (BghiP-d₁₂), dibenzo[a,i]pyrene-d₁₄ (DaiP-d₁₄), and dibenzo[a,l]pyrene (DalP) with NO₂, NO₃/N₂O₅, and OH radicals were investigated at room temperature and atmospheric pressure in an indoor Teflon chamber and novel mono NO₂-DaiP, and mono NO₂-DalP products were identified. Quartz fiber filters (QFF) were used...
This study describes the combined experimental and computational elucidation of the mechanism and
origins of stereoselectivities in the NHC-catalyzed dynamic kinetic resolution (DKR) of α-substituted-β-ketoesters. Density functional theory computations reveal that the NHC-catalyzed DKR proceeds by two
mechanisms, depending on the stereochemistry around the forming bond: 1) a concerted, asynchronous...
Restricted rotations of chemical bonds can lead to the presence of persistent conformational chirality in molecules 10 lacking stereocenters. We report the development of first-ofa- kind predictive rules that enable identification of conformational chirality and prediction of racemization barriers in the diarylether heptanoid (DAEH) natural products that do not possess...