Nuclear quantum effect and H/D isotope effect on Cl· + (H2O)n → HCl + OH·(H2O)n−1 (n = 1

Nuclear quantum effect and H/D isotope effect on Cl· + (H2O)n → HCl + OH·(H2O)n−1 (n = 1–3) reactions

Published:2018 Issue:31 Volume:8 Page:17191-17201
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Sugiura Keita¹²³⁴⁵,Tachikawa Masanori⁶⁷⁸⁹⁵,Udagawa Taro¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry and Biomolecular Science

2. Faculty of Engineering

3. Gifu University

4. Gifu 501-1193

5. Japan

6. Quantum Chemistry Division

7. Graduate School of NanoBioScience

8. Yokohama City University

9. Yokohama

Abstract

Cl·+ (H₂O)n → HCl + OH(H₂O)n₋₁ (n = 1–3) reactions have been investigated using multicomponent quantum mechanics method, which can take account of the nuclear quantum effect of proton and deuteron.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/RA/C8RA02679C

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3. Different catalysis role of in-loop and out-of-loop waters in assisting HNS/HSN proton transfer isomerizations: Bridging vs. surrounding effect

4. Role of Environment for Catalysis of the DNA Repair Enzyme MutY

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