Nowadays, computational studies are very important for the elucidation of reaction mechanisms and selectivity of complex reactions. However, traditional computational methods usually require an estimated reaction path, mainly driven by limited experimental implications, intuition, and assumptions of stationary points. However, the artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy can be used for unbiased and automatic reaction path searches for complex reactions. In this account, we highlight applications of the AFIR method to a variety of reactions (organic, organometallic, enzymatic, and photochemical) of complex molecular systems. In addition, the AFIR method has been successfully used to rationalise the origin of stereo- and regioselectivity. The AFIR method can be applied from small to large molecular systems, and will be a very useful tool for the study of complex molecular problems in many areas of chemistry, biology, and material sciences.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/tcr.201600052 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Cognitive neurodynamic approaches to adaptive signal processing in wireless sensor networks.
Cogn Neurodyn
December 2025
Department of Electronics and Communication Engineering, R.M.K. College of Engineering and Technology, Chennai, India.
In recent years, Wireless Sensor Networks (WSN) have become vital because of their versatility in numerous applications. Nevertheless, the attain problems like inherent noise, and limited node computation capabilities, result in reduced sensor node lifespan as well as enhanced power consumption. To tackle such problems, this study develops a Modified-Distributed Arithmetic-Offset Binary Coding-based Adaptive Finite Impulse Response (MDA-OBC based AFIR) framework.
View Article and Find Full Text PDFQuantum Chemical Model Calculations of Adhesion and Dissociation between Epoxy Resin and Si-Containing Molecules.
Molecules
October 2024
Department of Chemistry, Graduate School of Science, Tohoku University, 6-3, Aoba, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
There is no doubt that when solid surfaces are modified, the functional groups and atoms directly bonded to solid atoms play a major role in adsorption interactions with molecules or resins. In this study, the adhesion and dissociation between epoxy resin and molecules containing Si atoms were analyzed. The analysis, conducted in contact with the solid surface of silicon, utilized quantum chemical calculations based on a molecular model.
View Article and Find Full Text PDFStrain-Releasing Ring-Opening Diphosphinations for the Synthesis of Diphosphine Ligands with Cyclic Backbones.
JACS Au
October 2024
Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo, Hokkaido 001-0021, Japan.
Diphosphine ligands based on cyclobutane, bicyclo[3.1.1]heptane, and bicyclo[4.
View Article and Find Full Text PDFγ-Butyrolactone Synthesis from Allylic Alcohols Using the CO Radical Anion.
Precis Chem
March 2024
Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo, Hokkaido 001-0021, Japan.
γ-Butyrolactone structures are commonly found in various natural products and serve as crucial building blocks in organic synthesis. Consequently, the development of methods for synthesizing γ-butyrolactones has garnered significant interest within the organic synthesis community. In this study, we present a direct and highly efficient approach for the synthesis of γ-butyrolactones from allylic alcohols.
View Article and Find Full Text PDFMechanochemical generation of aryl barium nucleophiles from unactivated barium metal.
Chem Sci
October 2024
Division of Applied Chemistry and Frontier Chemistry Center, Faculty of Engineering, Hokkaido University Sapporo Hokkaido Japan
Organobarium reagents are of interest as homologues of the Grignard reagents based on organomagnesium compounds due to their unique reactivity as well as regio- and stereoselectivity. However, reactions involving organobarium reagents are less developed in comparison to reactions involving Grignard reagents due to the lack of a simple and economical synthetic method and their high reactivity. To the best of our knowledge, there is no established method for the direct synthesis of organobarium compounds from commercially available bulk barium metal and organic halides.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!