期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 253, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2021.119574
关键词
4-Cyanophenylhydrazine; Raman; FTIR; SERS; Frequency shift; DFT
类别
资金
- National Natural Science Foundation of the People's Republic of China [21773080, 21711540292, 21773079]
- Development Program of the Science and Technology of Jilin Province [20190701003GH, 20180101201JC, 20190201215JC]
In this study, vibrational and theoretical analyses of 4-CPH were conducted, revealing an abnormal transformation of the cyano group in the molecule. The study also confirmed the applicability of 4-CPH as a probe for surface-enhanced Raman spectroscopy (SERS).
4-Cyanophenylhydrazine (4-CPH) is an organic synthesis intermediate. To date, several products derived from 4-CPH have been well studied; however, 4-CPH itself has not been extensively investigated. Herein, we performed vibrational and theoretical analyses of 4-CPH. Density functional theory (DFT) calculations were applied to predict the IR and Raman spectra of 4-CPH, which were compared with the experimental spectra. The calculated and experimental spectral results were in good agreement, except for an abnor-mal transformation of the protonated 4-CPH cyano group (C?N), which was observed in the theoretical IR spectrum. Several wavefunction analyses revealed that this transformation was due to the protonation-induced depolarization of the molecule. Moreover, we verified the applicability of 4-CPH as a probe for surface-enhanced Raman spectroscopy (SERS). We observed a pH-dependent shift in the cyano bond fre-quency within the silent region and determined, as a novel discovery, that this shift was induced by 4-CPH protonation. Our results provide considerable, fundamental information that confirms the potential of 4-CPH as a SERS probe. (c) 2021 Elsevier B.V. All rights reserved.
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