Analysis and design of resonance Raman reporter molecules by density functional theory

被引：17

作者：

Mu, Xijiao ^{[1
]}

Guo, Yonghong ^{[2
]}

Li, Yulong ^{[2
]}

Wang, Zhong ^{[1
]}

Li, Yuee ^{[1
]}

Xu, Shuhong ^{[3
]}

机构：

[1] Lanzhou Univ, Sch Informat Sci & Engn, Dept Elect Informat, Lanzhou 730000, Gansu, Peoples R China

[2] Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Gansu, Peoples R China

[3] Southeast Univ, Adv Photon Ctr, Nanjing 210000, Jiangsu, Peoples R China

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2017年 / 48卷 / 09期

基金：

中国国家自然科学基金;

关键词：

resonance Raman probe; density functional theory; Raman spectra; quantum chemistry; nature transition orbital; FT-RAMAN; BASIS-SETS; UV; SPECTRA; M06; IR;

D O I：

10.1002/jrs.5193

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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 (c) 2017 John Wiley & Sons, Ltd.

引用

页码：1196 / 1200

页数：5

共 20 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[2]

BECKE AD, 1994, INT J QUANTUM CHEM, P625

[3] Quantum chemical calculations and analysis of FTIR, FT-Raman and UV-Vis spectra of temozolomide molecule [J].

Bhat, Sheeraz Ahmad ;

Ahmad, Shabbir .

JOURNAL OF MOLECULAR STRUCTURE, 2015, 1099 :453-462

[4] Synthesis, spectroscopic (FT-IR, FT-Raman, UV and NMR) and computational studies on 3t-pentyl-2r,6c-diphenylpiperidin-4-one semicarbazone [J].

Doss, M. Arockia ;

Savithiri, S. ;

Rajarajan, G. ;

Thanikachalam, V. ;

Saleem, H. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 148 :189-202

[5] Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one [J].

Govindasamy, P. ;

Gunasekaran, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 149 :800-811

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[7] A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach [J].

Klamt, A. ;

Moya, C. ;

Palomar, J. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (09) :4220-4225

[8]

Levine IN., 2009, Quantum chemistry

[9]

Li Y., 2016, BIOTECHNOL ADV

[10] Organelle specific imaging in live cells and immuno-labeling using resonance Raman probe [J].

Li, Yuee ;

Heo, Jeongyun ;

Lim, Chang-Keun ;

Pliss, Artem ;

Kachynski, Aliaksandr V. ;

Kuzmin, Andrey N. ;

Kim, Sehoon ;

Prasad, Paras N. .

BIOMATERIALS, 2015, 53 :25-31

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