| 四氨基钴酞菁的分子结构和红外光谱量子化学研究 |
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| 引用本文： | 薛娟琴,赵肖,马晶,刘瑶,汪从,李京仙.四氨基钴酞菁的分子结构和红外光谱量子化学研究[J].光谱学与光谱分析,2013,33(4):959-962. |
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| 作者姓名： | 薛娟琴 赵肖 马晶 刘瑶 汪从 李京仙 |
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| 作者单位： | 1. 西安建筑科技大学冶金工程学院，陕西 西安 710055
2. 蒲城清洁能源化工有限责任公司，陕西 渭南 714000 |
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| 基金项目： | 国家自然科学基金项目(51278407);陕西省自然科学基金重点项目(2012JZ7003);陕西省科技统筹创新工程计划课题项目(2011KTDZ01-05-05)资助 |
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| 摘 要： | 四氨基钴酞菁作为一种很有前途的光敏剂，其光谱研究具有十分重要的意义。以密度泛函的B3LYP/3-21G*方法对四氨基钴酞菁的四种构型进行结构优化，计算出最稳定结构的能量，并模拟计算四氨基钴酞菁的红外光谱，模拟得出的红外光谱与实验所得的振动带有很好的拟合性。
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| 关 键 词： | 四氨基钴酞菁 密度泛函法 分子结构 红外光谱 量子化学 |
| 收稿时间： | 2012-09-13 |
Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine |
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| XUE Juan-qin,ZHAO Xiao,MA Jing,LIU Yao,WANG Cong,LI Jing-xian.Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine[J].Spectroscopy and Spectral Analysis,2013,33(4):959-962. |
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| Authors: | XUE Juan-qin ZHAO Xiao MA Jing LIU Yao WANG Cong LI Jing-xian |
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| Institution: | 1. School of Metallurgical Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China2. Pucheng Clean Energy Chemical Company Ltd., Weinan 714000, China |
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| Abstract: | Four amino cobalt phthalocyanine is a promising photosensitizer, so the study of its spectrum is of great significance. The density functional B3LYP/3-21G* method was used in optimizing the structure of the four configurations of four amino cobalt phthalocyanine, which can calculate the energy of its most stable structure and infrared spectra in a simulated way. It is concluded that the simulated infrared spectra and the vibration obtained from experiment are in good fitting. |
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| Keywords: | The four amino cobalt phthalocyanine DFT method Molecular structure Infrared spectroscopy Quantum chemistry |
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