光谱学与光谱分析 |
|
|
|
|
|
Quantum Chemical Study of Molecular Structure and Infrared Spectra of Four Amino Cobalt Phthalocyanine |
XUE Juan-qin1, ZHAO Xiao1, MA Jing1, LIU Yao1, WANG Cong1, LI Jing-xian2 |
1. School of Metallurgical Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China 2. Pucheng Clean Energy Chemical Company Ltd., Weinan 714000, China |
|
|
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.
|
Received: 2012-09-13
Accepted: 2012-11-23
|
|
Corresponding Authors:
XUE Juan-qin
E-mail: huagong1985@163.com
|
|
[1] XU Ming-sheng, JI Zhen-guo, QUE Duan-lin, et al(徐明生, 季振国, 阙端麟,等). Materials Science & Engineering(材料科学与工程), 1999, 17(2): 1. [2] FAN Zhi-yun, LI Ai-min, WU Lin, et al(范志云, 李爱民, 吴 林, 等). Modern Chemical Industry(现代化工),2006, 10(26): 20. [3] REN Shen, SONG Min, ZHANG Lin-ping, MAO Zhi-ping(任 参, 宋 敏, 张琳萍, 等). Journal of Textile Research(纺织学报), 2012, 33(1): 81. [4] SONG Zheng-lin, ZHANG Fu-shi, CHEN Xi-qiao, et al(宋争林,张复实,陈锡侨,等). Acta Phys.-Chim. Sin.(物理化学学报),2003, 19(2): 130. [5] YIN Yan-bing, MAO Xue, JIANG Hai-yan, et al(尹彦冰,毛 雪,姜海燕,等). Journal of Northeast Normal University(Natural Science Edition)(东北师大学报·自然科学版), 2009, 41(4):103. [6] SONG Wei-xin, CAI Xue(宋伟新, 蔡 雪). Journal of Natural Science of Heilongjiang University(黑龙江大学自然科学学报), 2008, 25(5): 687. [7] LI Xin(黎 新). J. Wuhan Univ.(Nat. Sxi. Ed.)(武汉大学学报·理学报), 2008, 54(6): 677. [8] QU Qian, ZHANG Jin-sheng, LI Guang-zhe, et al(曲 谦, 张金声, 李光哲, 等). Journal of Shenyang Normal University(Natural Science Edition) (沈阳师范大学学报·自然科学版), 2008, 26(2): 194.
|
[1] |
CHENG Jia-wei1, 2,LIU Xin-xing1, 2*,ZHANG Juan1, 2. Application of Infrared Spectroscopy in Exploration of Mineral Deposits: A Review[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 15-21. |
[2] |
LI Jie, ZHOU Qu*, JIA Lu-fen, CUI Xiao-sen. Comparative Study on Detection Methods of Furfural in Transformer Oil Based on IR and Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 125-133. |
[3] |
GAO Feng1, 2, XING Ya-ge3, 4, LUO Hua-ping1, 2, ZHANG Yuan-hua3, 4, GUO Ling3, 4*. Nondestructive Identification of Apricot Varieties Based on Visible/Near Infrared Spectroscopy and Chemometrics Methods[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 44-51. |
[4] |
LIU Jia, ZHENG Ya-long, WANG Cheng-bo, YIN Zuo-wei*, PAN Shao-kui. Spectra Characterization of Diaspore-Sapphire From Hotan, Xinjiang[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 176-180. |
[5] |
BAO Hao1, 2,ZHANG Yan1, 2*. Research on Spectral Feature Band Selection Model Based on Improved Harris Hawk Optimization Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 148-157. |
[6] |
YANG Cheng-en1, 2, LI Meng3, LU Qiu-yu2, WANG Jin-ling4, LI Yu-ting2*, SU Ling1*. Fast Prediction of Flavone and Polysaccharide Contents in
Aronia Melanocarpa by FTIR and ELM[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 62-68. |
[7] |
GUO Ya-fei1, CAO Qiang1, YE Lei-lei1, ZHANG Cheng-yuan1, KOU Ren-bo1, WANG Jun-mei1, GUO Mei1, 2*. Double Index Sequence Analysis of FTIR and Anti-Inflammatory Spectrum Effect Relationship of Rheum Tanguticum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 188-196. |
[8] |
BAI Xue-bing1, 2, SONG Chang-ze1, ZHANG Qian-wei1, DAI Bin-xiu1, JIN Guo-jie1, 2, LIU Wen-zheng1, TAO Yong-sheng1, 2*. Rapid and Nndestructive Dagnosis Mthod for Posphate Dficiency in “Cabernet Sauvignon” Gape Laves by Vis/NIR Sectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3719-3725. |
[9] |
WANG Qi-biao1, HE Yu-kai1, LUO Yu-shi1, WANG Shu-jun1, XIE Bo2, DENG Chao2*, LIU Yong3, TUO Xian-guo3. Study on Analysis Method of Distiller's Grains Acidity Based on
Convolutional Neural Network and Near Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3726-3731. |
[10] |
DANG Rui, GAO Zi-ang, ZHANG Tong, WANG Jia-xing. Lighting Damage Model of Silk Cultural Relics in Museum Collections Based on Infrared Spectrum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3930-3936. |
[11] |
SUN Wei-ji1, LIU Lang1, 2*, HOU Dong-zhuang3, QIU Hua-fu1, 2, TU Bing-bing4, XIN Jie1. Experimental Study on Physicochemical Properties and Hydration Activity of Modified Magnesium Slag[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3877-3884. |
[12] |
LI Xiao-dian1, TANG Nian1, ZHANG Man-jun1, SUN Dong-wei1, HE Shu-kai2, WANG Xian-zhong2, 3, ZENG Xiao-zhe2*, WANG Xing-hui2, LIU Xi-ya2. Infrared Spectral Characteristics and Mixing Ratio Detection Method of a New Environmentally Friendly Insulating Gas C5-PFK[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3794-3801. |
[13] |
HU Cai-ping1, HE Cheng-yu2, KONG Li-wei3, ZHU You-you3*, WU Bin4, ZHOU Hao-xiang3, SUN Jun2. Identification of Tea Based on Near-Infrared Spectra and Fuzzy Linear Discriminant QR Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3802-3805. |
[14] |
LIU Xin-peng1, SUN Xiang-hong2, QIN Yu-hua1*, ZHANG Min1, GONG Hui-li3. Research on t-SNE Similarity Measurement Method Based on Wasserstein Divergence[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3806-3812. |
[15] |
LUO Li, WANG Jing-yi, XU Zhao-jun, NA Bin*. Geographic Origin Discrimination of Wood Using NIR Spectroscopy
Combined With Machine Learning Techniques[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3372-3379. |
|
|
|
|