Cycloaddition reactivities analyzed by energy decomposition analyses and the frontier molecular orbital model
Conspectus This Account describes our quest to understand and predict organic reactivity, a
principal goal of physical and theoretical organic chemistry. The focus is on the development …
principal goal of physical and theoretical organic chemistry. The focus is on the development …
Mechanisms and substituent effects of metal-free bioorthogonal reactions
Reactions that occur under physiological conditions find diverse uses in the chemical and
biological sciences. However, the limitations that biological systems place on chemical …
biological sciences. However, the limitations that biological systems place on chemical …
A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure
T Lu, Q Chen - Theoretical Chemistry Accounts, 2020 - Springer
The characteristic of π electrons has a crucial role in determining various properties of
chemical systems, such as reactivity, aromaticity and spectroscopy. There are a large …
chemical systems, such as reactivity, aromaticity and spectroscopy. There are a large …
Unraveling tetrazine-triggered bioorthogonal elimination enables chemical tools for ultrafast release and universal cleavage
Recent developments in bond cleavage reactions have expanded the scope of
bioorthogonal chemistry beyond click ligation and enabled new strategies for probe …
bioorthogonal chemistry beyond click ligation and enabled new strategies for probe …
Bioorthogonal cycloadditions: computational analysis with the distortion/interaction model and predictions of reactivities
F Liu, Y Liang, KN Houk - Accounts of chemical research, 2017 - ACS Publications
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 and reporters …
processes in vivo. Biomolecules of interest can be tracked by using probes and reporters …
Optimized tetrazine derivatives for rapid bioorthogonal decaging in living cells
The inverse‐electron‐demand Diels–Alder (iDA) reaction has recently been repurposed as
a bioorthogonal decaging reaction by accelerating the elimination process after an initial …
a bioorthogonal decaging reaction by accelerating the elimination process after an initial …
Quantum Tunneling Instability in Pericyclic Reactions
A Frenklach, H Amlani, S Kozuch - Journal of the American …, 2024 - ACS Publications
Several cycloreversion reactions of the retro-Diels–Alder type were computationally
assessed to understand their quantum tunneling (QT) reactivity. N2, CO, and other leaving …
assessed to understand their quantum tunneling (QT) reactivity. N2, CO, and other leaving …
Computational Studies of Reactions of 1, 2, 4, 5-Tetrazines with Enamines in MeOH and HFIP
The reaction between 1, 2, 4, 5-tetrazines and alkenes in polar solvents proceeds through a
Diels–Alder cycloaddition along the C–C axis (C3/C6 cycloaddition) of the tetrazine …
Diels–Alder cycloaddition along the C–C axis (C3/C6 cycloaddition) of the tetrazine …
Regioselective pyridine to benzene edit inspired by water-displacement
Late-stage derivatization of drug-like functional groups can accelerate drug discovery efforts
by swiftly exchanging hydrogen-bond donors with acceptors, or by modulating key …
by swiftly exchanging hydrogen-bond donors with acceptors, or by modulating key …
Solid-state pathway control via reaction-directing heteroatoms: ordered pyridazine nanothreads through selective cycloaddition
Nanothreads are one-dimensional nanomaterials composed of a primarily sp3 hydrocarbon
backbone, typically formed through the compression of small molecules to high pressures …
backbone, typically formed through the compression of small molecules to high pressures …