Abstract:Humankind has experienced a remarkable development since it began to design and optimize chemical reactions to achieve valuable compounds. The key to accomplish these tasks is the proper understanding of how chemical transformations occur at a molecular level, that is, their reaction mechanisms. Based on a suitable mechanistic proposal, experimentalists choose a given chemical protocol to optimize experimental conditions, design new synthetic routes, and circumvent competing reactions. In this context, computa… Show more
“…60 The adequate description of explicit solvent effects stands as a bottleneck in the simulation of chemical phenomena due to the high computational cost and complexity of the models representing the condensed phase simulation. 26,62,63 Combining implicit-explicit solvation models can be a simple and efficient strategy for computing solvation effects. 64 The implicit solvation models account for the solvent effects by simulating it as a continuum of a bulk property (such as dielectric).…”
Section: Rotational Isomerism: the Substituent Effectsmentioning
confidence: 99%
“…The solvent arrangement around the solute can be obtained by a top-down approach starting with a condensed phase simulation (using molecular dynamics or Monte Carlo calculations), and only a few explicit solvent molecules are selected for a DFT level evaluation. 23,26,63,64 Herein, we combine both models, known as the hybrid cluster-continuum model, to simulate solvent effects (DMSO and H 2 O) on the rotational isomerism. We chose the simulated solvent compatible to experimental available data.…”
Section: Rotational Isomerism: the Substituent Effectsmentioning
confidence: 99%
“…This quantum method can access the transition state of bond rotation and dispersive interactions along the flavonoid backbone that can influence the isomerism. 26 A set of C-glycosyl flavonoids (Fig. 1) was explored, rationally chosen to explore the substituent effects that exhibit (1-3, 5) [11][12][13][14][15][16] and do not exhibit (4) 17 NMR signal duplication using DMSO (for 2-5) and H 2 O (for 1) as solvents.…”
C-glycosyl-flavonoids are phytochemical natural products that possess different biological applications. Several compounds from this class exhibit rotational isomerism, evidenced by NMR signal duplication. This phenomenon is usually associated with the...
“…60 The adequate description of explicit solvent effects stands as a bottleneck in the simulation of chemical phenomena due to the high computational cost and complexity of the models representing the condensed phase simulation. 26,62,63 Combining implicit-explicit solvation models can be a simple and efficient strategy for computing solvation effects. 64 The implicit solvation models account for the solvent effects by simulating it as a continuum of a bulk property (such as dielectric).…”
Section: Rotational Isomerism: the Substituent Effectsmentioning
confidence: 99%
“…The solvent arrangement around the solute can be obtained by a top-down approach starting with a condensed phase simulation (using molecular dynamics or Monte Carlo calculations), and only a few explicit solvent molecules are selected for a DFT level evaluation. 23,26,63,64 Herein, we combine both models, known as the hybrid cluster-continuum model, to simulate solvent effects (DMSO and H 2 O) on the rotational isomerism. We chose the simulated solvent compatible to experimental available data.…”
Section: Rotational Isomerism: the Substituent Effectsmentioning
confidence: 99%
“…This quantum method can access the transition state of bond rotation and dispersive interactions along the flavonoid backbone that can influence the isomerism. 26 A set of C-glycosyl flavonoids (Fig. 1) was explored, rationally chosen to explore the substituent effects that exhibit (1-3, 5) [11][12][13][14][15][16] and do not exhibit (4) 17 NMR signal duplication using DMSO (for 2-5) and H 2 O (for 1) as solvents.…”
C-glycosyl-flavonoids are phytochemical natural products that possess different biological applications. Several compounds from this class exhibit rotational isomerism, evidenced by NMR signal duplication. This phenomenon is usually associated with the...
“…9,10 While extensive efforts have been devoted to unraveling the intricate effects of solvation in chemical processes, accounting for precise solvent effects into quantum simulations of chemical reactions remains a substantial challenge. 11–13 An efficient strategy to describe these processes at the atomic level combines explicit and implicit solvation methods. 14,15 There are two main methodologies for defining the solvent arrangement around a particular solute: top-down and bottom-up.…”
We explored borderline SNX reactions quantum-chemically, revealing a preferred dissociative-SN2 pathway controlled by solute–solvent interactions through various solvation models.
“…Sulfur compounds represent one of the major problems to the oil and gas industry, being regarded as impurities that imparts undesirable characteristics to both the matrix and final products . Among these compounds, hydrogen sulfide, H 2 S, poses a significant challenge to the industry due to its notorious toxicity, corrosiveness, and ability to contaminate catalysts. − Most of the hydrogen sulfide present in oil and gas comes from anthropogenic actions during the refinement process, such as the hydrodesulfurization (HDS), employed to convert sulfur compounds into hydrocarbon, releasing H 2 S. − …”
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