Conformations of Morpholine in Liquid and Adsorbed on Gold Nanoparticles Explored by Raman Spectroscopy and Theoretical Calculations
Conformations of Morpholine in Liquid and Adsorbed on Gold Nanoparticles Explored by Raman Spectroscopy and Theoretical Calculations
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拉曼光谱和理论计算探讨液体中吗啉和金纳米颗粒吸附的吗啉构象
DOI：
10.1021/jp206544a
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发表时间：
2011-09
影响因子：
3.7
通讯作者：
Huaimin Gu
中科院分区：
文献类型：
--
作者：
Min Xie;Guichi Zhu;Yongjun Hu;Huaimin Gu
吗啉是一种典型的六元饱和杂环，分子式为HN（CH 2CH 2）2 O。本工作通过拉曼光谱和理论计算研究了吗啉在液相中的构象和在金纳米粒子表面的吸附构象。从头算结果表明，吗啉的椅式构象能量约为1.25。7.5 kcal/mol低于斜船构象，这意味着椅子构象在液体吗啉中是有利的。比较观察到的液态吗啉及其溶液的拉曼光谱和预测的椅型构象（赤道型和轴型）的光谱，发现两种椅型构象共存于其液体中，并且赤道椅型构象的含量可能在溶液中减少。考虑到浓度依赖的表面增强拉曼散射（Sers）光谱轮廓，表面选择规则，和理论计算，它已被推断，在较高浓度的吗啉...
Morpholine is a typical six-membered saturated heterocycle with the molecular formula HN(CH2CH2)2O. In this work, the conformations of Morpholine in liquid and adsorbed on the surface of gold nanoparticles were studied by means of Raman spectroscopy and theoretical calculations. Ab initio calculations indicate that the energy of the chair conformers of Morpholine is ca. 7.5 kcal/mol lower than the skew-boat conformers, which implies that the chair conformers would be favorable in liquid Morpholine. Comparison of the observed Raman spectra of liquid Morpholine, its solution, and the predicted spectra of the chair conformers (equatorial and axial) revealed that both of the chair conformers coexist in its liquid, and the content of the equatorial-chair conformer may reduce in the solution. Considering the concentration-dependent Surface-Enhanced Raman Scattering (SERS) spectral profile, the surface selection rule, and the theoretical calculations, it has been inferred that at higher concentrations Morpholine...
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DOI：
10.1007/978-1-4613-0985-7_6
发表时间：
1988
期刊：
--
影响因子：
--
作者：
R. Birke;J. Lombardi
通讯作者：
R. Birke;J. Lombardi
影响因子：
3.9
作者：
Jianguo Li;Jim C. Liang;C. Korzeniewski;S. Pons
通讯作者：
Jianguo Li;Jim C. Liang;C. Korzeniewski;S. Pons
DOI：
10.1039/b924288k
发表时间：
2010-06
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
--
作者：
P. R. Shirhatti;S. Wategaonkar
通讯作者：
P. R. Shirhatti;S. Wategaonkar
影响因子：
3.8
作者：
A. Capparelli;J. Marānon;O. Sorarrain;Roberto R. Filgueria
通讯作者：
A. Capparelli;J. Marānon;O. Sorarrain;Roberto R. Filgueria
影响因子：
15
作者：
MOSKOVITS, M;SUH, JS
通讯作者：
SUH, JS