scholarly journals N-Metallacycles from [Cp*MX2]2and Alkynylpyridines: Synthesis, Reaction Pathway, and Aromaticity

2014 ◽  
Vol 33 (5) ◽  
pp. 1174-1180 ◽  
Author(s):  
Jing Wei Teo ◽  
Venugopal Shanmugham Sridevi ◽  
Weng Kee Leong
Keyword(s):  
Reaction Pathway ◽  
Synthesis Reaction

Theoretical Prediction on the Synthesis Reaction Pathway of N6(C2h)

2002 ◽  
Vol 106 (11) ◽  
pp. 2748-2752 ◽  
Author(s):  
Li Jie Wang ◽  
Peter Warburton ◽  
Paul G. Mezey
Keyword(s):  
Theoretical Prediction ◽  
Reaction Pathway ◽  
Synthesis Reaction

scholarly journals A method to search the most stable reaction pathway and its application to the Pinner Pyrimidine Synthesis reaction

2021 ◽  
Vol 22 (0) ◽  
pp. 1-7
Author(s):  
Eri Maeyama ◽  
Toru Yamaguchi ◽  
Michinori Sumimoto ◽  
Kenji Hori
Keyword(s):  
Reaction Pathway ◽  
Synthesis Reaction ◽  
Pyrimidine Synthesis

Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters

2001 ◽  
Vol 22 (13) ◽  
pp. 1334-1339 ◽  
Author(s):  
Li Jie Wang ◽  
Se Li ◽  
Qian Shu Li
Keyword(s):  
Reaction Pathway ◽  
Theoretical Studies ◽  
Synthesis Reaction

Catalytic Resonance Theory: Parallel Reaction Pathway Control

2019 ◽  
Author(s):  
M. Alexander Ardagh ◽  
Manish Shetty ◽  
Anatoliy Kuznetsov ◽  
Qi Zhang ◽  
Phillip Christopher ◽  
...  
Keyword(s):  
Chemical Reactions ◽  
Active Site ◽  
Active Sites ◽  
Reaction Pathway ◽  
Control Strategies ◽  
Oscillation Amplitude ◽  
Catalytic Performance ◽  
Parallel Reaction ◽  
Resonance Theory ◽  
Static Conditions

Catalytic enhancement of chemical reactions via heterogeneous materials occurs through stabilization of transition states at designed active sites, but dramatically greater rate acceleration on that same active site is achieved when the surface intermediates oscillate in binding energy. The applied oscillation amplitude and frequency can accelerate reactions orders of magnitude above the catalytic rates of static systems, provided the active site dynamics are tuned to the natural frequencies of the surface chemistry. In this work, differences in the characteristics of parallel reactions are exploited via selective application of active site dynamics (0 < ΔU < 1.0 eV amplitude, 10<sup>-6</sup> < f < 10<sup>4</sup> Hz frequency) to control the extent of competing reactions occurring on the shared catalytic surface. Simulation of multiple parallel reaction systems with broad range of variation in chemical parameters revealed that parallel chemistries are highly tunable in selectivity between either pure product, even when specific products are not selectively produced under static conditions. Two mechanisms leading to dynamic selectivity control were identified: (i) surface thermodynamic control of one product species under strong binding conditions, or (ii) catalytic resonance of the kinetics of one reaction over the other. These dynamic parallel pathway control strategies applied to a host of chemical conditions indicate significant potential for improving the catalytic performance of many important industrial chemical reactions beyond their existing static performance.

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

2018 ◽  
Author(s):  
Yasemin Basdogan ◽  
John Keith
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Optimization Procedure ◽  
Cost Effective ◽  
Chemical Reaction Mechanisms ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Mbh Reaction

<div> <div> <div> <p>We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway. Testing this approach on the acid-catalyzed Morita-Baylis-Hillman (MBH) reaction in methanol, we found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, we explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible. </p> </div> </div> </div>

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