| A Theoretical Study on the Hydrogen—bonded Dimers of HNCO Molecules |
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| 引用本文： | 王艳,冯文林,等. A Theoretical Study on the Hydrogen—bonded Dimers of HNCO Molecules[J]. 结构化学, 1994, 13(4): 312-315 |
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| 作者姓名： | 王艳 冯文林 等 |
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| 作者单位： | Chemistry Department，Beijing Normal University，Beijing 100875 |
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| 摘 要： | ＡＴｈｅｏｒｅｔｉｃａｌＳｔｕｄｙｏｎｔｈｅＨｙｄｒｏｇｅｎ－ｂｏｎｄｅｄＤｉｍｅｒｓｏｆＨＮＣＯＭｏｌｅｃｕｌｅｓＷａｎｇＹａｎ；ＦｅｎｇＷｅｎ－Ｌｉｎ；ＺｈａｎｇＳｈａｏ－Ｗｅｎ；ＺｈｕＷｅｉ－Ｘｉｎ（ＣｈｅｍｉｓｔｒｙＤｅｐａｒｔｍｅｎｔ，Ｂｅ...
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| 关 键 词： | 理论研究 氢键 二聚物 异氰酸 |
A Theoretical Study on the Hydrogen-bonded Dimers of HNCO Molecules |
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| Wang Yan, Feng Wen-Lin,Zhang Shao-Wen, Zhu Wei-Xin. A Theoretical Study on the Hydrogen-bonded Dimers of HNCO Molecules[J]. Chinese Journal of Structural Chemistry, 1994, 13(4): 312-315 |
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| Authors: | Wang Yan Feng Wen-Lin Zhang Shao-Wen Zhu Wei-Xin |
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| Affiliation: | [1]ChemistryDepartment,BeijingNormalUniversity,Beijin [2]ChemistryDepartment,BeijingNo |
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| Abstract: | Ab initio method has been employed to investigate the hydrogenbond between two HNCO molecules. Two types of hydrogen-bondings in HNCO dimers have been found, one type is N-H…O, the other is N-H…N. The latter is a little stabler than that of the former. The stabilization energies of the two types of dimers are estimated to be 13KJ/mol-21KJ/mol. |
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| Keywords: | HNCO hydrogen-bond ab initio method |
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