Spectroscopic and theoretical insights into hydrogen bonding clusters, triplet species, and the relaxation mechanism of the light (<sup>1</sup>ππ*) excited state of 4-methyl-1,2,4-triazole-3-thione-Reference-Cited by-同舟云学术

Spectroscopic and theoretical insights into hydrogen bonding clusters, triplet species, and the relaxation mechanism of the light (¹ππ*) excited state of 4-methyl-1,2,4-triazole-3-thione

Published:2022 Issue:42 Volume:46 Page:20354-20365
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Li Yu¹^ORCID,Liu Bo-Long²,An Suosuo¹,Zhao Yanying¹^ORCID,Xue Jiadan¹,Zheng Xuming¹,Xie Bin-Bin²^ORCID

Affiliation:

1. Department of Chemistry and Key Laboratory of Surface & Interface Science of Polymer Materials of Zhejiang Province, Zhejiang Sci-Tech University, Hangzhou 310018, China

2. Hangzhou Institute of Advanced Studies, Zhejiang Normal University, 1108 Gengwen Road, Hangzhou 311231, Zhejiang, P. R. China

Abstract

Microsolvated hydrogen bonding 4-methyl-1,2,4-triazole-3-thione clusters were characterized experimentally and theoretically in solvents. The mechanism of the excited-state decay and the long-term triplet formation was proposed by CASSCF calculation.

Funder

National Natural Science Foundation of China

Zhejiang Sci-Tech University

National Key Research and Development Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/NJ/D2NJ03262G

Reference68 articles.

1. NH3 as a Strong H-Bond Donor in Singly- and Doubly-Bridged Ammonia Solvent Clusters: 2-Pyridone·(NH3)n, n = 1–3

2. The first microsolvation step for furans: New experiments and benchmarking strategies

3. Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm

4. The infrared spectroscopy of hydrogen-bonded bridges: 2-pyridone-(water)n and 2-hydroxypyridine-(water)n clusters, n=1,2

5. Photoinduced electron-driven proton transfer from water to an N-heterocyclic chromophore: nonadiabatic dynamics studies for pyridine–water clusters