Premium
Analysis and design of resonance Raman reporter molecules by density functional theory
Author(s) -
Mu Xijiao,
Guo Yonghong,
Li Yulong,
Wang Zhong,
Li Yuee,
Xu Shuhong
Publication year - 2017
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5193
Subject(s) - raman spectroscopy , resonance (particle physics) , density functional theory , excited state , chemistry , azobenzene , chromophore , molecule , excitation , spectral line , coherent anti stokes raman spectroscopy , molecular physics , raman scattering , atomic physics , computational chemistry , optics , photochemistry , physics , quantum mechanics , organic chemistry
Resonance Raman (RR) probe is a new biomarker technology, which has the characteristics of low detection limit and being capable of multiple detection. In this paper, through analyzing the UV–Vis spectra, non‐resonant and pre‐resonant Raman spectra of Azobenzene‐based RR probe (Am‐CN Azo‐OH) and Azobenzene using density functional theory (DFT), we try to explore common rules for designing new RR probes. First, the excitation wavelength is a prerequisite for intense enhancement which should match the absorption spectrum of RR probe; second, each vibration mode presents quite different resonance enhancement; finally, the highest resonance enhancement is derived from the vibration of the atomic groups around the chromophore, which coincides with the nature transition orbit (NTO) theory of the strongest excited state of the molecule. Copyright © 2017 John Wiley & Sons, Ltd.