Citation: Baoling Tian, Yizhou Fang, Shulai Lei, Ke Xu, Chaozheng He, Shujuan Li, Hao Ren. Selective conformer detection of short-lived base pair tautomers: A computational study of the unusual guanine-cytosine pairs using ultrafast resonance Raman spectroscopy[J]. Chinese Chemical Letters, ;2023, 34(10): 108144. doi: 10.1016/j.cclet.2023.108144 shu

Selective conformer detection of short-lived base pair tautomers: A computational study of the unusual guanine-cytosine pairs using ultrafast resonance Raman spectroscopy

Baoling Tian ^a ,
Yizhou Fang ^a ,
Shulai Lei ^{b, c, d, *,} ,
Ke Xu ^b ,
Chaozheng He ^{e, **,} ,
Shujuan Li ^{b, c} ,
Hao Ren ^{f, **,}

a.
College of Chemistry and Pharmaceutical Sciences, Qingdao Agricultural University, Qingdao 266109, China
b.
Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China
c.
Institute of Chemistry, Free University of Berlin, Arnimallee 22, Berlin D-14195, Germany
d.
Hubei Longzhong Laboratory, Xiangyang 441000, China
e.
Institute of Environment and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
f.
School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China

^**

sllei@hbuas.edu.cn

hecz2019@xatu.edu.cn

renh@upc.edu.cn

Received Date: 22 November 2022
Revised Date: 20 December 2022
Accepted Date: 11 January 2023
Available Online: 13 January 2023

Figures(5)

Base pair mismatch has been regarded as the main source of DNA point mutations, where minor short-lived tautomers were usually involved. However, the detection and characterization of these unnatural species pose challenges to existing techniques. Here, by using systematic structural and ultrafast resonance Raman (RR) spectral analysis for the four possible conformers of guanine-cytosine base pairs, the prominent marker Raman bands were identified. We found that the hydrogen bonding vibrational region from 2300 cm⁻¹ to 3700 cm⁻¹ is ideal for the identification of these short live species. The marker bands provide direct evidence for the existence of the tautomer species, thus offering an effective strategy to detect the short-lived minor species. Ultrafast resonance Raman spectroscopy would be a powerful tool to provide direct evidence of critical dynamical details of complex systems involving protonation or tautomerization.
- Guanine-cytosine pair,
- Hydrogen bonding,
- Tautomer,
- Resonance Raman,
- Vibronic coupling
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