TY - JOUR
T1 - Infrared Spectroscopy and Anharmonic Vibrational Analysis of (H2O-Krn)+(n = 1-3)
T2 - Hemibond Formation of the Water Radical Cation
AU - Liu, Jing Min
AU - Nishigori, Tomoki
AU - Maeyama, Toshihiko
AU - Huang, Qian Rui
AU - Katada, Marusu
AU - Kuo, Jer Lai
AU - Fujii, Asuka
N1 - Funding Information:
This study was supported by the Grant-in-Aid for Scientific Research (project no. 18H01931 and 21H04671) from JSPS, Ministry of Science and Technology of Taiwan (MOST 107-2628-M-001-002-MY4, MOST 107-2923-M-001-008-MY2, and MOST 108-2639-M-009-001-ASP), and Academia Sinica. Computational resources were supported in part by the National Center for High Performance Computing. Q.-R.H. is supported by an Academia Sinica Postdoctoral Research Fellowship
Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/8/26
Y1 - 2021/8/26
N2 - The hemibond is a nonclassical covalent bond formed between a radical (cation) and a closed shell molecule. The hemibond formation ability of water has attracted great interest, concerning its role in ionization of water. While many computational studies on the water hemibond have been performed, clear experimental evidence has been hardly reported because the hydrogen bond formation overwhelms the hemibond formation. In the present study, infrared photodissociation spectroscopy is applied to (H2O-Krn)+ (n = 1-3) radical cation clusters. The observed spectra of (H2O-Krn)+ are well reproduced by the anharmonic vibrational simulations based on the hemibonded isomer structures. The firm evidence of the hemibond formation ability of water is revealed.
AB - The hemibond is a nonclassical covalent bond formed between a radical (cation) and a closed shell molecule. The hemibond formation ability of water has attracted great interest, concerning its role in ionization of water. While many computational studies on the water hemibond have been performed, clear experimental evidence has been hardly reported because the hydrogen bond formation overwhelms the hemibond formation. In the present study, infrared photodissociation spectroscopy is applied to (H2O-Krn)+ (n = 1-3) radical cation clusters. The observed spectra of (H2O-Krn)+ are well reproduced by the anharmonic vibrational simulations based on the hemibonded isomer structures. The firm evidence of the hemibond formation ability of water is revealed.
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U2 - 10.1021/acs.jpclett.1c02164
DO - 10.1021/acs.jpclett.1c02164
M3 - Article
C2 - 34433278
AN - SCOPUS:85114297250
SN - 1948-7185
VL - 12
SP - 7997
EP - 8002
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 33
ER -