| 氯代甲醛-次氯酸复合物的结构和热力学性质 |
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| 引用本文： | 江文世,朱静平. 氯代甲醛-次氯酸复合物的结构和热力学性质[J]. 农业科学与技术, 2010, 11(6): 39-41 |
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| 作者姓名： | 江文世 朱静平 |
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| 作者单位： | 江文世(西昌学院办公室,四川西昌,615013);朱静平(西昌学院生化系,四川西昌,615013) |
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| 基金项目： | Key Natural Science Program of the Education Department of Sichuan Province，Scientific Research Foundation for Masters of Xichang College.四川省教育厅自然科学重点项目，西昌学院硕士科研启动基金 |
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| 摘 要： | 在B3LYP/6-311＋＋G＊＊水平上对氯代甲醛HCOCl与次氯酸HOCl可能的复合物进行结构优化与频率计算。得到5个稳定异构体,其中形成ClO-H…O=C氢键的复合物最稳定,经基组重叠误差和零点振动能校正后的相互作用能为-11.92KJ/mol。氢键的形成导致H-O伸缩振动频率红移。在298.15K和标准状态下,稳定复合物的形成反应是一个放热的非自发过程。
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| 关 键 词： | 氯代甲醛 次氯酸 氢键 密度泛函理论 |
Structures and Thermodynamic Properties of HCOCl-HOCl Complexes |
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| JIANG Wen-shi,ZHU Jing-ping. Structures and Thermodynamic Properties of HCOCl-HOCl Complexes[J]. Agricultural Science ＆ Technology, 2010, 11(6): 39-41 |
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| Authors: | JIANG Wen-shi ZHU Jing-ping |
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| Affiliation: | 1.College Office,Xichang College,Xichang 615013;2.Department of Life Science and Chemistry,Xichang College,Xichang 615013 |
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| Abstract: | B3LYP/6-311＋＋G level were employed to obtain the optimized geometries and calculated frequency of HCOCl and HOCl complexes.Five stable isomers were obtained,and the one with ClO-H…O=C hydrogen bond was the most stable among five stable isomers,the BSSE and ZPE corrected interaction energy were of-11.92 kJ/mol.The formation of hydrogen bonds made the H―O stretching modes of complexes red-shifted relative to that of the monomer.At 298.15 K and standard state,the formations of stable complexes were an exothermic and non-spontaneous process. |
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| Keywords: | HCOCl HOCl Hydrogen bond Density functional theory |
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