scholarly journals Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions

2018 ◽  
Vol 9 (48) ◽  
pp. 8937-8945 ◽  
Author(s):  
Stephanie R. Hare ◽  
Ang Li ◽  
Dean J. Tantillo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Dft Calculations ◽  
Transition State ◽  
Density Functional ◽  
Stationary Points ◽  
Functional Theory ◽  
Direct Dynamics ◽  
Dynamics Simulations

A post-transition state bifurcation (PTSB) involved in a Pummerer-type rearrangement is characterized using density functional theory (DFT) calculations on potential energy stationary points and direct dynamics simulations.

Highly enantioselective nitro-Mannich reaction of ketimines under phase-transfer catalysis

2017 ◽  
Vol 4 (7) ◽  
pp. 1266-1271 ◽  
Author(s):  
Bin Wang ◽  
Tong Xu ◽  
Lei Zhu ◽  
Yu Lan ◽  
Jingdong Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Transition State ◽  
Mannich Reaction ◽  
Density Functional ◽  
Phase Transfer Catalysis ◽  
Phase Transfer ◽  
Phase Transfer Catalyst ◽  
Protecting Group ◽  
Functional Theory

A novel bifunctional phase-transfer catalyst 1i was found to be highly efficient for the nitro-Mannich reaction of unactivated ketone-derived imines with the introduction of the protecting group 6-methyl-2-pyridylsulfonyl to the ketimines. Density functional theory (DFT) calculations are also performed to give the possible transition-state model.

Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations

2017 ◽  
Vol 19 (12) ◽  
pp. 8388-8399 ◽  
Author(s):  
F. Moradi ◽  
M. Darvish Ganji ◽  
Y. Sarrafi
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Md Simulations ◽  
Porous Membranes ◽  
First Principle ◽  
Functional Theory ◽  
Reactive Molecular Dynamics ◽  
Principle Density Functional Theory ◽  
Dynamics Simulations

Reactive molecular dynamic (MD) simulations and first-principle density functional theory (DFT) calculations were used to investigate the performance of SWCNT-based, sub-nanometer porous membranes for phenol remediation from wastewater.

scholarly journals Highly Enantioselective Synthesis of Indazoles with a C3-Quaternary Chiral Center Using CuH Catalysis

2019 ◽  
Author(s):  
Yuxuan Ye ◽  
Ilia Kevlishvili ◽  
Sheng Feng ◽  
Peng Liu ◽  
Stephen L. Buchwald
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Transition State ◽  
Density Functional ◽  
Enantioselective Synthesis ◽  
Chiral Center ◽  
Functional Theory ◽  
Type Transition ◽  
Allyl Complex ◽  
Quaternary Stereocenters

<div><div><div><p>C3-substituted 1H-indazoles are useful and important substructures in many pharmaceuticals. Methods for direct C3- functionalization of indazoles are relatively rare, compared to reactions developed for the more nucleophilic N1 and N2 positions. Herein, we report a highly C3-selective allylation reaction of 1H-N-(benzoyloxy)indazoles using CuH catalysis. A variety of C3-allyl 1H-indazoles with quaternary stereocenters were efficiently prepared with high levels of enantioselectivity. Density functional theory (DFT) calculations suggest that the indazole addition to copper allyl complex proceeds through an enantioselectivity-determining six- membered Zimmerman-Traxler-type transition state. The enantioselectivity is governed both by the ligand-substrate steric interac- tions and the steric repulsions with the pseudoaxial substituent in the six-membered allylation transition state.</p></div></div></div>

TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS

2010 ◽  
Vol 09 (01) ◽  
pp. 249-263 ◽  
Author(s):  
VLADIMÍR LUKEŠ ◽  
ROLAND ŠOLC ◽  
MARIO BARBATTI ◽  
HANS LISCHKA ◽  
HARALD-FRIEDRICH KAUFFMANN
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Functional Theory ◽  
Torsional Potential ◽  
Perpendicular Orientation ◽  
Dynamics Simulations

A systematic study of torsional potential curves in electronic ground state based on second-order Møller–Plesset energy (MP2), density functional theory (DFT), and Austin mode 1 (AM1) methods is presented for para-phenylenevinylene oligomers constructed from two to four aromatic rings. The semiempirical AM1 approach gives the correct location of potential energy minima in comparison with the reference MP2 calculations and literature data. However, the semiempirical AM1 energy barriers at perpendicular orientation are ca. 30% smaller than the MP2 ones. The DFT calculations indicate optimal planar structures and the barriers are three times higher than MP2 values. Excited-state potential energy curves evaluated from vertical excitations at the time-dependent density functional theory (TD-DFT) and ab initio CI levels exhibit much steeper increase of values in the vicinity of perpendicular orientation than in the semiempirical Zerner's intermediate neglect of differential overlap (ZINDO) and ab initio RI-CC2 cases. The effects of vibrational motion of phenylene rings on the torsional broadening of absorption spectra were estimated from semi-classical molecular dynamics simulations and harmonic oscillator sampling. The simulated spectra agree well with the experiment and allow estimating the conformer distribution of the molecules.

scholarly journals Highly Enantioselective Synthesis of Indazoles with a C3-Quaternary Chiral Center Using CuH Catalysis

2019 ◽  
Author(s):  
Yuxuan Ye ◽  
Ilia Kevlishvili ◽  
Sheng Feng ◽  
Peng Liu ◽  
Stephen L. Buchwald
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Transition State ◽  
Density Functional ◽  
Enantioselective Synthesis ◽  
Chiral Center ◽  
Functional Theory ◽  
Type Transition ◽  
Allyl Complex ◽  
Quaternary Stereocenters

<div><div><div><p>C3-substituted 1H-indazoles are useful and important substructures in many pharmaceuticals. Methods for direct C3- functionalization of indazoles are relatively rare, compared to reactions developed for the more nucleophilic N1 and N2 positions. Herein, we report a highly C3-selective allylation reaction of 1H-N-(benzoyloxy)indazoles using CuH catalysis. A variety of C3-allyl 1H-indazoles with quaternary stereocenters were efficiently prepared with high levels of enantioselectivity. Density functional theory (DFT) calculations suggest that the indazole addition to copper allyl complex proceeds through an enantioselectivity-determining six- membered Zimmerman-Traxler-type transition state. The enantioselectivity is governed both by the ligand-substrate steric interac- tions and the steric repulsions with the pseudoaxial substituent in the six-membered allylation transition state.</p></div></div></div>

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

Sign in / Sign up

Export Citation Format

Share Document