Computational study on the bifurcation mechanism in the H2CO− + CH3Cl →CH3CH2O + Cl−/H2CO + CH3 + Cl− reaction: The importance of intramolecular vibrational redistributions DOI Creative Commons
Tatsuhiro Murakami, Naoki Matsumoto, Toshiyuki Takayanagi

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114835 - 114835

Published: Aug. 28, 2024

Language: Английский

A three-step strategy for the conversion of pyridines into benzonitriles DOI Creative Commons

Reyhan Güdük,

Niklas Kehl,

Chiara Stavagna

et al.

Nature Synthesis, Journal Year: 2025, Volume and Issue: unknown

Published: March 7, 2025

Language: Английский

Citations

1
Nuclear Quantum Effects in the Ionic Dissociation Dynamics of HCl on the Water Ice Cluster DOI Creative Commons
Tatsuhiro Murakami,

Hinami Ueno,

Yuya Kikuma

et al.

Molecules, Journal Year: 2025, Volume and Issue: 30(3), P. 442 - 442

Published: Jan. 21, 2025

Nuclear quantum effects play a significant role in the dissociation dynamics of HCl ions during collisions with (H2O)49 ice cluster. These become particularly important when analyzing proton transfer, tunneling, and zero-point energy contributions process. In this study, we investigate behavior colliding cluster, focusing on influence nuclear transfer mechanism, ionic rates, subsequent solvation dynamics. Through combination classical molecular (MD) ring-polymer (RPMD) simulations, explore how fluctuations proton’s position alter pathway HCl. The inclusion reveals enhanced mobility, leading to differences compared simulations. Our findings indicate that significantly affect dynamics, more readily transferring hydrogen-bond network This study provides insights into mechanical nature hydrogen-bonded systems highlights importance incorporating for accurate modeling processes complex environments.

Language: Английский

Citations

0
Nuclear Quantum Effects on the Nature of Hydroboration Selectivity: Experimental Effects of First-Collision Tunneling DOI Creative Commons

Christoph E. Bracher,

Connor J. Allen, Daniel A. Singleton

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: 146(38), P. 25907 - 25911

Published: Sept. 16, 2024

The understanding of selectivity in reactions exhibiting nonstatistical dynamics is impeded by the limitations trajectory studies with regard to nuclear quantum effects, especially tunneling. We described here use ring-polymer molecular (RPMD) account for an unusual regiochemical isotope effect on regioselectivity hydroborations alkenes BH

Language: Английский

Citations

3
Computational study on the bifurcation mechanism in the H2CO− + CH3Cl →CH3CH2O + Cl−/H2CO + CH3 + Cl− reaction: The importance of intramolecular vibrational redistributions DOI Creative Commons
Tatsuhiro Murakami, Naoki Matsumoto, Toshiyuki Takayanagi

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114835 - 114835

Published: Aug. 28, 2024

Language: Английский

Citations

0