Vibrational spectra and chemical quantum calculations for 2-adamantylamino-5-nitropyridine crystals - a novel material for laser Raman converters

Lorenc J; Hanuza J; Maczka M; Kucharska E; Kaminskii AA; Kaino T; Yaima T; Yokoo A

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Vibrational spectra and chemical quantum calculations for 2-adamantylamino-5-nitropyridine crystals - a novel material for laser Raman converters

机译：2-金刚烷基氨基-5-硝基吡啶晶体的振动光谱和化学量子计算-激光拉曼转换器的新型材料

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Polycrystalline infrared and polarized FT-Raman spectra have been measured for 2-adamantylamino-5-nitropyridine, a novel organic material for laser Raman converters. The assignment of IR and Raman bands is given on the basis of DFT calculations. The spectroscopic studies have not indicated the presence of any significant intermolecular interactions in the crystal structure of this compound. The lines observed in the stimulated Raman spectrum of this crystal are assigned to the respective molecular vibrations. (C) 2004 Elsevier B.V. All rights reserved.

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2005年第4期|共11页
作者
Lorenc J; Hanuza J; Maczka M; Kucharska E; Kaminskii AA; Kaino T; Yaima T; Yokoo A;
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正文语种 eng
中图分类分析化学;
关键词
adamantyl-nitropyridine; laser Raman shifter; optimised structure; IR and Raman spectra; DFT calculations; MOLECULAR-ORBITAL METHODS; NORMAL-COORDINATE ANALYSIS; 4-NITROPYRIDINE N-OXIDE; GAUSSIAN-TYPE BASIS; BASIS-SETS; ORGANIC-MOLECULES; ADAMANTANE; DENSITY;

机译：金刚烷基-硝基吡啶;激光拉曼移相器;优化的结构;红外光谱和拉曼光谱;DFT计算;分子轨道方法;标准坐标分析;4-硝基吡啶氧化氮;高斯型基团;基态;有机分子;金刚烷;密度;

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1. Vibrational spectra and chemical quantum calculations for 2-adamantylamino-5-nitropyridine crystals - a novel material for laser Raman converters [J] . Lorenc J, Hanuza J, Maczka M, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2005,第4期

机译：2-金刚烷基氨基-5-硝基吡啶晶体的振动光谱和化学量子计算-激光拉曼转换器的新型材料
2. Polarized Raman and infrared spectra of the salol crystal-chemical quantum calculations of the vibrational normal modes [J] . J.Hanuza, W.Sasiadek, J.Michalski, Vibrational Spectroscopy: An International Journal devoted to Applications of Infrared and Raman Spectroscopy . 2004,第2期

机译：Salol晶体的偏振拉曼光谱和红外光谱-振动法线模式的化学量子计算
3. Quantum chemical calculation of vibrational spectra of large molecules-raman and IR spectra for buckminsterfullerene [J] . Johannes Neugebauer, Markus Reiher, Carsten Kind, Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2002,第9期

机译：巴克敏斯特富勒烯大分子振动光谱的拉曼光谱和红外光谱的量子化学计算
4. Molecular and vibrational structure of 3-amino-2- bromo pyridine: FT-IR, FT-Raman and quantum chemical calculations [C] . G. Velraj, M. Kandasamy International Conference on Raman Spectroscopy . 2010

机译：3-氨基-2-溴吡啶的分子和振动结构：FT-IR，FT-拉曼和量子化学计算
5. Raman and infrared spectra, conformational stability, normal coordinate analysis, vibrational assignment and ab initio calculations of some silicon or germanium containing compounds. [D] . Pan, Chunhua. 2005

机译：拉曼光谱和红外光谱，构象稳定性，法向坐标分析，振动分配以及某些含硅或锗化合物的从头算。
6. Crystal structure vibrational and optic properties of 2-N-methylamino-3-methylpyridine N-oxide – Its X-ray and spectroscopic studies as well as DFT quantum chemical calculations [O] . I. Bryndal, J. Lorenc, L. Macalik, -1

机译：2-N-甲基氨基-3-甲基吡啶N-氧化物的晶体结构振动和光学性质– X射线和光谱研究以及DFT量子化学计算
7. First principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2 [O] . Lazzeri, Michele, Mauri, Francesco 2002

机译：大型振动拉曼光谱的第一性原理计算系统：结晶siO2中的小环的特征

Vibrational spectra and chemical quantum calculations for 2-adamantylamino-5-nitropyridine crystals - a novel material for laser Raman converters

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