Peter R. Schreiner
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View article: Robot‐Assisted Reconstruction and Control of the Pechmann Reaction Network
Robot‐Assisted Reconstruction and Control of the Pechmann Reaction Network Open
A robotic platform was deployed to map the distributions of products and by‐products of the classic Pechmann reaction over a four‐dimensional “hyperspace” of conditions. This systematic scan reveals the presence of 15 products of which 11 …
View article: Highly Efficient Organocatalytic House‐Meinwald Rearrangement for the Facile Synthesis of Aldehydes: Swift Access to Ibuprofen
Highly Efficient Organocatalytic House‐Meinwald Rearrangement for the Facile Synthesis of Aldehydes: Swift Access to Ibuprofen Open
We present a new organocatalytic method for synthesizing aldehydes under mild conditions using readily accessible terminal epoxides as starting materials and bis(trifluoromethane)sulfonimide (Tf2NH) as the catalyst. We identified intermedi…
View article: A Density Functional Theory‐Genetic Algorithm Approach for the Structural Elucidation of Linear Diamantane Polyesters and their Nonlinear Optical Properties
A Density Functional Theory‐Genetic Algorithm Approach for the Structural Elucidation of Linear Diamantane Polyesters and their Nonlinear Optical Properties Open
We report a series of diamantane polyesters synthesized as head‐to‐head and side‐to‐side linear chain polymers. The incorporation of the bulky and rigid diamantyl moiety significantly enhances the thermal stabilities of these polymers comp…
View article: The Nonlinear Optical Behavior of Linear Diamantane Polyamides
The Nonlinear Optical Behavior of Linear Diamantane Polyamides Open
We report the synthesis and characterization of a new family of single‐component polyamides incorporating rigid diamantane monomers, and investigate their structural, thermal, and nonlinear optical properties. These polymers are largely am…
View article: London Dispersion as a Design Element in Molecular Catalysis
London Dispersion as a Design Element in Molecular Catalysis Open
This Perspective describes the role of London dispersion (LD) interactions as a key factor controlling chemical selectivity. LD arises from the correlated motion of electrons, leading to subtle yet significant stabilization ("steric attrac…
View article: Preparation and Photochemistry of Hydroxy Isocyanate
Preparation and Photochemistry of Hydroxy Isocyanate Open
We describe the first spectroscopic identification of hitherto experimentally unreported hydroxy isocyanate HONCO, a potential candidate for interstellar medium and prebiotic chemistry. This planar chain molecule was prepared in the gas ph…
View article: Preparation of a neutral nitrogen allotrope hexanitrogen C2h-N6
Preparation of a neutral nitrogen allotrope hexanitrogen C2h-N6 Open
Compounds consisting only of the element nitrogen (polynitrogens or nitrogen allotropes) are considered promising clean energy-storage materials owing to their immense energy content that is much higher than hydrogen, ammonia or hydrazine,…
View article: Tuning the Mesopore Network in Meso-Macroporous Silica Monoliths by Hydrothermal Treatment – A Physisorption Study
Tuning the Mesopore Network in Meso-Macroporous Silica Monoliths by Hydrothermal Treatment – A Physisorption Study Open
Macro-mesoporous silica monolith columns, prepared by a sol-gel procedure developed by K. Nakanishi, show beneficial flow and separation properties due to their 3D-interconnected macropores in combination with mesopores, providing a high s…
View article: Cage Alkyl Carbenes Provide Experimental Evidence for Isotope-Controlled Selectivity in Competing Tunneling Reactions
Cage Alkyl Carbenes Provide Experimental Evidence for Isotope-Controlled Selectivity in Competing Tunneling Reactions Open
We report the synthesis and reactivity of adamantylidene (1) and pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene (2) under matrix isolation conditions. The latter previously unreported carbene is persistent under cryogenic conditions and h…
View article: Preparation and Photochemistry of Hydroxy Isocyanate
Preparation and Photochemistry of Hydroxy Isocyanate Open
We describe the first spectroscopic identification of hitherto experimentally unreported hydroxy isocyanate HONCO, a potential candidate for the interstellar medium and prebiotic chemistry. This planar chain molecule was prepared in the ga…
View article: Influence of the Mesoporosity of Silica Carrier Materials on the Performance of an Immobilized Organocatalyst in Heterogeneous Catalysis
Influence of the Mesoporosity of Silica Carrier Materials on the Performance of an Immobilized Organocatalyst in Heterogeneous Catalysis Open
While the immobilization of organocatalysts in mesoporous scaffolds brings significant benefits, the relationship between mesopore diameter and the performance of the catalyst material is still a matter of research. Here, we studied the es…
View article: Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods
Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods Open
Multi‐fidelity methods in machine learning (ML) have seen increasing usage for the prediction of quantum chemical properties. These methods, such as ‐ML and Multifidelity Machine Learning (MFML), have been shown to significantly reduce the…
View article: CCDC 2377154: Experimental Crystal Structure Determination
CCDC 2377154: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods
Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods Open
Multifidelity methods in machine learning (ML) have seen an increasing usage for the prediction of quantum chemical properties. These methods, such as ∆-ML and multifidelity ML, have been shown to significantly reduce the computational cos…
View article: Chitosan as a solid catalyst for the one-pot Knoevenagel condensation in the context of sustainable chemistry
Chitosan as a solid catalyst for the one-pot Knoevenagel condensation in the context of sustainable chemistry Open
Chitosan as a solid catalyst for the one-pot Knoevenagel condensation: a sustainable chemistry approach.
View article: Sulfur functionalized diamondoid phosphines enable building nanocomposites interfacing sp<sup>3</sup>-carbon and gold nanolayers
Sulfur functionalized diamondoid phosphines enable building nanocomposites interfacing sp<sup>3</sup>-carbon and gold nanolayers Open
The mild chemical vapor deposition of the complex MeAuPMe 3 enables gold coating on a vapor phase-assembled sulfide-phosphine diamantanol, which serves as a suitable substrate for oxidation-resistant metal–organic nanocomposite formation.
View article: Cage Alkyl Carbenes Provide Experimental Evidence for Isotope-Controlled Selectivity
Cage Alkyl Carbenes Provide Experimental Evidence for Isotope-Controlled Selectivity Open
We report the gas-phase synthesis and reactivity of adamantylidene and pentacyclo[5.4.0.02.6.03.10.05.9]undecanylidene. The latter, a previously unreported carbene, represents only the second alkyl carbene spectroscopically characterized t…
View article: Competitive Heavy‐Atom Tunneling Reactions Controlled Through Electronic Effects
Competitive Heavy‐Atom Tunneling Reactions Controlled Through Electronic Effects Open
Controlling QMT reactivity remains exceptionally challenging and largely unexplored, as it requires rationales distinctly different from those used for classical chemical reactivity. Herein, we investigated how QMT reactivity can be contro…
View article: Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods
Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods Open
Multifidelity methods in machine learning (ML) have seen an increasing usage for the prediction of quantum chemical properties. These methods, such as ∆-ML and multifidelity ML, have been shown to significantly reduce the computational cos…
View article: Contrasting Historical and Physical Perspectives in Asymmetric Catalysis: ΔΔ<i>G</i><sup>≠</sup> versus Enantiomeric Excess
Contrasting Historical and Physical Perspectives in Asymmetric Catalysis: ΔΔ<i>G</i><sup>≠</sup> versus Enantiomeric Excess Open
With the rise of machine learning (ML), the modeling of chemical systems has reached a new era and has the potential to revolutionize how we understand and predict chemical reactions. Here, we probe the historic dependence on utilizing ena…
View article: Hexanitrogen (N6): A Synthetic Leap Towards Neutral Nitrogen Allotropes
Hexanitrogen (N6): A Synthetic Leap Towards Neutral Nitrogen Allotropes Open
As the availability of renewable energy varies drastically over space and time, energy storage is a prime challenge for humankind. Current strategies include battery systems or high-energy molecules including hydrogen or ammonia for chemic…
View article: Hexanitrogen (N6): A Synthetic Leap Towards Neutral Nitrogen Allotropes
Hexanitrogen (N6): A Synthetic Leap Towards Neutral Nitrogen Allotropes Open
The pursuit of nitrogen allotropes is considered a Holy Grail in high-energy-density materials research because they lend themselves as the cleanest envisionable energy storage materials by producing only benign N2 upon energy release. Her…
View article: Competitive Heavy-Atom Tunneling Reactions Controlled Through Electronic Effects
Competitive Heavy-Atom Tunneling Reactions Controlled Through Electronic Effects Open
Controlling QMT reactivity remains exceptionally challenging and largely unexplored, as it requires rationales distinct from those used for classical chemical reactivity. Herein, we investigated how QMT reactivity can be controlled using e…
View article: Cover Feature: Hydrogen Tunneling Exhibiting Unexpectedly Small Primary Kinetic Isotope Effects (Chem. Eur. J. 39/2024)
Cover Feature: Hydrogen Tunneling Exhibiting Unexpectedly Small Primary Kinetic Isotope Effects (Chem. Eur. J. 39/2024) Open
A heavy pickup truck carries its load through a tunnel regardless of its molecular driver (H or D), thereby illustrating unexpectedly small primary H/D kinetic isotopic effects. These surprising results arise from the coupling of the tunne…
View article: The Enol of Isobutyric Acid
The Enol of Isobutyric Acid Open
We present the gas-phase synthesis of 2-methyl-prop-1-ene-1,1-diol, an unreported higher energy tautomer of isobutyric acid. The enol was captured in an argon matrix at 3.5 K and characterized using IR and UV/Vis spectroscopy, combined wit…
View article: H-Tunneling Exhibiting Unexpectedly Small Primary Kinetic Isotope Effects
H-Tunneling Exhibiting Unexpectedly Small Primary Kinetic Isotope Effects Open
Probing quantum mechanical tunneling (QMT) in chemical reactions is crucial to understanding and developing new transformations. Primary H/D kinetic isotopic effects (KIEs) beyond the semiclassical maximum values of 7‒10 (at room temperatu…
View article: Polymorphism and White Light Emission of 1‐Bromo‐3,5,7‐triphenyladamantane Compared with 1,3,5,7‐Tetraphenyladamantane
Polymorphism and White Light Emission of 1‐Bromo‐3,5,7‐triphenyladamantane Compared with 1,3,5,7‐Tetraphenyladamantane Open
Here we report our investigation of 1‐bromo‐3,5,7‐triphenyladamantane ( 1 ) and the elucidation of polymorphic crystals ( 1 A and 1 B ) using single crystal X‐ray diffraction. In the monoclinic crystal system of 1 A ( P 2 1 / n ), we obser…
View article: Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical
Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical Open
Catalysis plays a pivotal role in both chemistry and biology, primarily attributed to its ability to stabilize transition states and lower activation free energies, thereby accelerating reaction rates. While computational studies have cont…
View article: Issue Information
Issue Information Open
By performing calculations in which electrons are constrained to occupy spatially compact orbitals, we show that the electronic structure of polyacenes is modeled surprisingly well by a highly localized description of the pi electrons.