| 4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙分子特性的预测研究 |
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| 引用本文： | 贾永金,王瑾玲.4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙分子特性的预测研究[J].天津师范大学学报(自然科学版),2004,24(3):1-4. |
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| 作者姓名： | 贾永金 王瑾玲 |
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| 作者单位： | 1. 天津师范大学,化学与生命学院,天津,300074;天津中学,天津,300000
2. 天津师范大学,化学与生命学院,天津,300074 |
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| 基金项目： | 天津市自然科学基金资助项目(003601711) |
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| 摘 要： | 利用Gaussian98程序,采用密度泛涵方法(B3LYP/6-31G)对4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙化合物的晶体结构进行了量化计算,利用相关参数推测了它的分子特性,结果表明,该化合物的分子结构为一大平面结构,难与金属形成配合物.
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| 关 键 词： | 苯腙 分子特性 量子化学计算 |
| 文章编号： | 1671-1114(2004)03-0001-04 |
| 修稿时间： | 2003年9月5日 |
Forecast Research on Molecular Properties of 4-(Dimethyl Amino) Benzaldehyde-2,4-Dinitro Phenyl Hydrazone |
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| JIA Yong-jin.Forecast Research on Molecular Properties of 4-(Dimethyl Amino) Benzaldehyde-2,4-Dinitro Phenyl Hydrazone[J].Journal of Tianjin Normal University(Natural Science Edition),2004,24(3):1-4. |
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| Authors: | JIA Yong-jin |
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| Affiliation: | JIA Yong-jin~ |
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| Abstract: | A quantum chemistry calculation for the crystal structure of 4-(dimethyl amino) benzaldehyde-2,4-dinitro phenyl hydrazone was performed by using Gaussian98 with B3LYP/6-31G basis sets. The molecular properties had been deduced based on the quantum chemistry parameters. The results showed that the compound was of a big planar structure and hardly coordinated with metals. |
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| Keywords: | phenyl hydrazone molecule property muantum chemistry calculation |
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