Theoretical investigation of reaction kinetics and thermodynamics of the keto-enol tautomerism of 1, 3, 5-triazin-2, 4(1H, 3H)-dione and its substituted systems utilizing density functional theory and transition state theory methods

2018 ◽  
Vol 1141 ◽  
pp. 15-40 ◽  
Author(s):  
Pebam Munindro Singh ◽  
Harish Kumar Chakravarty ◽  
Sandeep Kumar Jain ◽  
Amit Pathak ◽  
Moirangthem Kiran Singh ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Reaction Kinetics ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Transition State Theory ◽  
State Theory ◽  
Functional Theory ◽  
Kinetics And Thermodynamics

Surface Structure Sensitivity of Hydrodeoxygenation of Biomass-derived Organic Acids over Palladium Catalysts: A Microkinetic Modeling Approach

2021 ◽  
Author(s):  
Subrata K. Kundu ◽  
Vijay Solomon Rajadurai ◽  
Wenqiang Yang ◽  
Eric Walker ◽  
Osman Mamun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Organic Acids ◽  
Organic Acid ◽  
Palladium Catalysts ◽  
Density Functional ◽  
Transition State Theory ◽  
State Theory ◽  
Propanoic Acid ◽  
Functional Theory

Microkinetic models based on parameters obtained from density functional theory and transition state theory have been developed for the hydrodeoxygenation (HDO) of propanoic acid, a model lignocellulosic biomass-derived organic acid,...

Theoretical calculations of rate of NDMA formation from gramine

2013 ◽  
Vol 91 (4) ◽  
pp. 275-282
Author(s):  
F. Shojaie ◽  
M. Dehestani
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Density Functional ◽  
Transition State Theory ◽  
Theoretical Calculations ◽  
State Theory ◽  
Stationary Points ◽  
Functional Theory ◽  
Molecule Reaction ◽  
Good Agreement

The first ab initio theoretical study is performed on the ion–molecule reaction of gramine (C11H14N2) with NO+ for the formation of N-nitrosodimethylamine (NDMA). The reaction mechanism is investigated using the B3LYP density functional theory level. The stationary points along the reaction energy profile have been calculated at the B3LYP/6-311+G(d,p) level of the theory in the gas phase and solution phase. In this work, an attempt is made to elucidate the mechanism and so is proposed the efficient reactive pathway for the reaction of gramine with NO+ step by step. A complete reaction mechanism has been established, and the temperature dependence of all rate constants between 23 and 65 °C are reported and analyzed in terms of transition state theory. The percentages of NDMA formation in the 23–65 °C temperature range have been calculated in aqueous solution by transition state theory. The results are in good agreement with experimental results.

Highly Electron-Deficient Pyridinium-Nitrones for Rapid and Tunable Inverse-Electron-Demand Strain-Promoted Alkyne-Nitrone Cycloaddition to Bicyclo[6.1.0]nonyne

2019 ◽  
Author(s):  
Praveen Gunawardene ◽  
Wilson Luo ◽  
Alexander M. Polgar ◽  
John F. Corrigan ◽  
Mark Workentin
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Inverse Electron Demand ◽  
X Ray Crystallography ◽  
Electron Demand

<div> <div> <p>Highly accelerated inverse-electron-demand strain-promoted alkyne-nitrone cycloaddition (IED SPANC) between a sta- ble cyclooctyne (bicyclo[6.1.0]nonyne (BCN)) and nitrones delocalized into a Cα-pyridinium functionality is reported, with the most electron-deficient “pyridinium-nitrone” displaying among the most rapid cycloadditions to BCN that is currently reported. Density functional theory (DFT) and X-ray crystallography are explored to rationalize the effects of N- and Cα-substituent modifications at the nitrone on IED SPANC reaction kinetics and the overall rapid reactivity of pyridinium-delocalized nitrones.</p> </div> </div>

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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