Search Results - "Houk, K."

Holy Grails for Computational Organic Chemistry and Biochemistry by Houk, K. N, Liu, Fang

“…Computational chemistry and biochemistry began with Isaac Newton’s classical mechanics in the 17th century and the establishment of quantum mechanics in the…”
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Dispersion and Steric Effects on Enantio-/Diastereoselectivities in Synergistic Dual Transition-Metal Catalysis by Li, Bo, Xu, Hui, Dang, Yanfeng, Houk, K. N

“…Comprehensive computational studies were carried out to explore the mechanisms of enantioselective Cu/Pd and stereodivergent Cu/Ir dual-catalytic syntheses of…”
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Bioorthogonal Cycloadditions: Computational Analysis with the Distortion/Interaction Model and Predictions of Reactivities by Liu, Fang, Liang, Yong, Houk, K. N

“…Conspectus Bioorthogonal chemistry has had a major impact on the study of biological processes in vivo. Biomolecules of interest can be tracked by using probes…”
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Mechanisms and Origins of Switchable Chemoselectivity of Ni-Catalyzed C(aryl)–O and C(acyl)–O Activation of Aryl Esters with Phosphine Ligands by Hong, Xin, Liang, Yong, Houk, K. N

“…Many experiments have shown that nickel with monodentate phosphine ligands favors the C(aryl)–O activation over the C(acyl)–O activation for aryl esters…”
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Ligand-Controlled Regiodivergent Palladium-Catalyzed Hydrogermylation of Ynamides by Debrauwer, Vincent, Turlik, Aneta, Rummler, Lénaic, Prescimone, Alessandro, Blanchard, Nicolas, Houk, K. N, Bizet, Vincent

“…Ynamides are fascinating small molecules with complementary reactivities under radical, ionic, and metal-catalyzed conditions. We report herein synthetic and…”
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Theoretical Elucidation of the Origins of Substituent and Strain Effects on the Rates of Diels–Alder Reactions of 1,2,4,5-Tetrazines by Liu, Fang, Liang, Yong, Houk, K. N

“…The Diels–Alder reactions of seven 1,2,4,5-tetrazines with unstrained and strained alkenes and alkynes were studied with quantum mechanical calculations…”
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Halogen-bond-assisted radical activation of glycosyl donors enables mild and stereoconvergent 1,2-cis-glycosylation by Zhang, Chen, Zuo, Hao, Lee, Ga Young, Zou, Yike, Dang, Qiu-Di, Houk, K. N., Niu, Dawen

“…The chemistry of carbohydrates has a history of over 100 years, but simple, stereoselective and efficient glycosylation methods remain highly needed to…”
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Mechanisms and Dynamics of Synthetic and Biosynthetic Formation of Delitschiapyrones: Solvent Control of Ambimodal Periselectivity by Zou, Yike, Houk, K. N

“…The mechanism and dynamics for the formation of the delitschiapyrone family of natural products are studied by density functional theory (DFT) calculations and…”
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Experimental–Computational Synergy for Selective Pd(II)-Catalyzed C–H Activation of Aryl and Alkyl Groups by Yang, Yun-Fang, Hong, Xin, Yu, Jin-Quan, Houk, K. N

“…Conspectus C–H activation and functionalization are on the forefront of modern synthetic chemistry. Imagine if any C–H bond of a molecule could be converted to…”
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Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions by Schoenebeck, Franziska, Houk, K. N

“…The reversal of regioselectivity in a Pd-catalyzed cross-coupling reaction of an aryl chloro triflate with different ligands, established by Fu and co-workers,…”
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The Role of Aryne Distortions, Steric Effects, and Charges in Regioselectivities of Aryne Reactions by Medina, Jose M, Mackey, Joel L, Garg, Neil K, Houk, K. N

“…The distortion/interaction model has been used to explain and predict reactivity in a variety of reactions where more common explanations, such as steric and…”
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Computational Enzyme Design by Kiss, Gert, Çelebi-Ölçüm, Nihan, Moretti, Rocco, Baker, David, Houk, K. N.

“…Recent developments in computational chemistry and biology have come together in the “inside‐out” approach to enzyme engineering. Proteins have been designed…”
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Electrophilic Azides for Materials Synthesis and Chemical Biology by Xie, Sheng, Sundhoro, Madanodaya, Houk, K. N, Yan, Mingdi

“…Conspectus Organic azides are involved in a variety of useful transformations, including nitrene chemistry, reactions with nucleophiles and electrophiles, and…”
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Aromatic Interactions as Control Elements in Stereoselective Organic Reactions by Krenske, Elizabeth H, Houk, K. N

“…This Account describes how attractive interactions of aromatic rings with other groups can influence and control the stereoselectivity of many reactions…”
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Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models by Ess, Daniel H, Houk, K. N

“…Quantum chemical calculations of activation barriers and reaction energies for 1,3-dipolar cycloadditions by the high-accuracy CBS-QB3 method reveal previously…”
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Development of α,α-Disubstituted Crotylboronate Reagents and Stereoselective Crotylation via Brønsted or Lewis Acid Catalysis by Gao, Shang, Duan, Meng, Shao, Qianzhen, Houk, K. N, Chen, Ming

“…The development of α,α-disubstituted crotylboronate reagents is reported. Chiral Brønsted acid-catalyzed asymmetric aldehyde addition with the developed…”
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Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene by Wheeler, Steven E, Houk, K. N

“…The prevailing views of substituent effects in the sandwich configuration of the benzene dimer are flawed. For example, in the polar/π model of Cozzi and…”
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The expanding world of biosynthetic pericyclases: cooperation of experiment and theory for discovery by Jamieson, Cooper S, Ohashi, Masao, Liu, Fang, Tang, Yi, Houk, K N

“…Covering: 2000 to 2018 Pericyclic reactions are a distinct class of reactions that have wide synthetic utility. Before the recent discoveries described in this…”
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Cinchona Urea-Catalyzed Asymmetric Sulfa-Michael Reactions: The Brønsted Acid−Hydrogen Bonding Model by Grayson, Matthew N, Houk, K. N

“…The cinchona alkaloid-derived urea-catalyzed asymmetric conjugate addition of aromatic thiols to cycloalkenones was studied using density functional theory…”
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Distortion/Interaction Analysis Reveals the Origins of Selectivities in Iridium-Catalyzed C–H Borylation of Substituted Arenes and 5‑Membered Heterocycles by Green, Aaron G, Liu, Peng, Merlic, Craig A, Houk, K. N

“…The iridium-catalyzed borylation of mono- and disubstituted arenes and heteroarenes has been studied with density functional theory. The distortion/interaction…”
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