| CX3NO(X=F、Cl)分子结构和稳定性的ab initio研究 |
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| 引用本文： | 俞庆森,蔡国强,董南,吴念慈.CX3NO(X=F、Cl)分子结构和稳定性的ab initio研究[J].物理化学学报,1990,6(4):399-402. |
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| 作者姓名： | 俞庆森 蔡国强 董南 吴念慈 |
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| 作者单位： | Chemistry Department, Zhejiang University; Chemistry Department, Hangzhou University |
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| 摘 要： | 本文用STO-3G基组对分子CF_3NO(1)、CF_2ClNO(2)、CFCI_2NO(3)和CCl_3NO(4)的各种可能存在的稳定构型进行了研究. 结果表明:(1) 卤素与氧在同侧的构型比其它构型稳定; (2) 在同一分子中, Cl与O同侧比F与O同侧更为稳定; (3) 分子从1至4稳定性下降. 本文计算结果与实验符合较好。
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| 关 键 词： | CF3NO CCl3NO 分子结构 稳定性 |
| 收稿时间： | 1989-01-12 |
| 修稿时间： | 1989-07-14 |
An an initio Study on the Molecular Structures and Stabilities of CF3NO,CF2ClNO3,CFCl2NO3 and CCl3NO |
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| Yu Qing-Sen,Cai Guo-Qiang,Dong Nan,Wu Nian-Ci.An an initio Study on the Molecular Structures and Stabilities of CF3NO,CF2ClNO3,CFCl2NO3 and CCl3NO[J].Acta Physico-Chimica Sinica,1990,6(4):399-402. |
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| Authors: | Yu Qing-Sen Cai Guo-Qiang Dong Nan Wu Nian-Ci |
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| Institution: | Chemistry Department, Zhejiang University; Chemistry Department, Hangzhou University |
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| Abstract: | The molecular structures and stabilities of CF_3NO(1), CF_2ClNO(2) CFCl_2NO(3) and CCl_3NO(4) have been studied by ab initio method at STO-3G level. The results indicated that eclipsed geometry is stabler in the molecules, in 2 or 3, the geometry which Cl is in same side with O is stabler than the geometry which F is in same side with O and the stabilities of the molecules decrease from 1 to 4, Ab initio results are in agreement with experimental results. |
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