Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide

M. Bolboaca; T. Iliescu; Cs. Paizs; F. D. Irimie; W. Kiefer

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide

【24h】

Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide

机译：拉曼光谱，红外光谱和表面增强拉曼光谱与10-异丙基-10H-吩噻嗪-5-氧化物的从头算和密度泛函理论计算的结合

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Raman, infrared, and surface-enhanced Raman spectroscopies were applied to the vibrational characterization of the most stable conformer of the 10-isopropyl-10H-phenothiazine-5-oxide derivative. To find the optimized structure and the computed vibrational wavenumbers of the title compound, ab initio calculations at the Hartree-Fock level of theory and density functional theory calculations at the BPW91 and B3LYP levels of theory were performed. The comparison of the surface-enhanced Raman (SER) spectra, obtained only on activated silver colloids, with the corresponding Raman spectra reveals small shifts (Δv ≤ 5 cm~(-1)) and proves the partial chemisorption of the molecules on the silver surface via the lone pair electrons of the oxygen atom; the electromagnetic mechanism is the main mechanism of the enhancement. Variations of the SER spectra with the change of pH were attributed to the orientational changes of the adsorbed molecules with respect to the silver surface.

机译：将拉曼光谱，红外光谱和表面增强拉曼光谱学应用于10-异丙基-10H-吩噻嗪-5-氧化物衍生物最稳定构象的振动表征。为了找到标题化合物的优化结构和计算出的振动波数，在Hartree-Fock理论水平进行了从头算，在BPW91和B3LYP理论水平进行了密度泛函理论计算。仅在活化的银胶体上获得的表面增强拉曼光谱（SER）与相应的拉曼光谱的比较显示出小位移（Δv≤5 cm〜（-1））并证明了分子在银上的部分化学吸附表面通过氧原子的孤对电子;电磁机制是增强的主要机制。 SER谱随pH的变化而变化是由于吸附分子相对于银表面的取向变化。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第11期|共8页
作者
M. Bolboaca; T. Iliescu; Cs. Paizs; F. D. Irimie; W. Kiefer;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide [J] . M. Bolboaca, T. Iliescu, Cs. Paizs, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第11期

机译：拉曼光谱，红外光谱和表面增强拉曼光谱与10-异丙基-10H-吩噻嗪-5-氧化物的从头算和密度泛函理论计算的结合
2. 1,2-Dibromoethyl-trichlorosilane (CH2Br-CHBr-SiCl3): conformational structure and vibrational properties by gas-phase electron diffraction, infrared and Raman spectroscopy, and ab initio molecular orbital and density functional theory calculations [J] . Johansen TH, Hassler K, Richardson AD, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2005,第7期

机译：1,2-二溴乙基-三氯硅烷（CH2Br-CHBr-SiCl3）：通过气相电子衍射，红外和拉曼光谱以及从头算分子轨道和密度泛函理论计算的构象结构和振动性质
3. P-N Bond Length Alterations Monitored by Infrared Absorption and Fourier Transform Raman Spectroscopy in Combination with Density Functional Theory Calculations [J] . Applied Spectroscopy: Society for Applied Spectroscopy . 2003,第8期

机译：红外吸收和傅里叶变换拉曼光谱结合密度泛函理论计算监测的PN键长变化
4. Evidences of arsenic (III) precipitation on iron (III) oxy-hydroxides from the combination of Raman spectroscopy, density functional theory calculations, and extended X-ray absorption fine structure spectroscopy [C] . G. Duarte, V. Ciminelli, M.S.S. Dantas, International Congress Arsenic In The Environment . 2012

机译：来自拉曼光谱，密度官能理论计算和延长X射线吸收细结构光谱的砷（III）氧 - 羟化剂上的砷（III）氧 - 氢氧化物的证据
5. Raman optical activity: Theory, instrumentation and measurements. Electron transition current density: Ab initio calculation of vibrational transition current density in selected molecules. [D] . Lee, Eunah. 2000

机译：拉曼光学活性：理论，仪器和测量。电子跃迁电流密度：所选分子中振动跃迁电流密度的从头算。
6. Dynamics of the 4Fe-4S Cluster in Pyrococcus furiosus D14C Ferredoxin via Nuclear Resonance Vibrational and Resonance Raman Spectroscopies Force Field Simulations and Density Functional Theory Calculations [O] . Devrani Mitra, Vladimir Pelmenschikov, Yisong Guo, -1

机译：通过核共振振动和共振拉曼光谱力场模拟和密度泛函理论计算4FE-4S群体中4FE-4S群体的动力学。核共振振动和共振拉曼光谱力场模拟和密度泛函理论计算
7. Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide [O] . M. Bolboaca, T. Iliescu, Cs. Paizs, 2003

机译：拉曼，红外和表面增强拉曼光谱与AB初始和密度官能理论计算结合10-异丙基-10H-吩噻嗪-5-氧化物
8. Non-Destructive Characterization of Polyimide/Copper and Polyimide/GoldInterphases Using Surface-Enhanced Raman Scattering and Reflection-Absorption Infrared Spectroscopy [R] . Young, J. T., Boerio, F. J. 1992

机译：使用表面增强拉曼散射和反射吸收红外光谱法对聚酰亚胺/铜和聚酰亚胺/金相的非破坏性表征

Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide

摘要

著录项

相似文献

相关主题

期刊订阅