The conformation of N-phenylmethylene-2-thiazoleamine species and the driving forces for twisting molecule
文献类型：期刊论文
| 作者 | Yu, ZH; Xuan, ZQ; Guo, YS; Peng, XQ; Wang, TX; Jin, XL |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2001 |
| 卷号 | 22期号:1页码:122-126 |
| 关键词 | Resonance Effect Driving Force For Distorting Stilbene-like Species Conformation N-phenylmethylene-2-thiazoleameine N-(4-nitrophemyl)Methylene-2-thiazoleameine |
| ISSN号 | 0251-0790 |
| 英文摘要 | The crystal structures of N-phenylmethylene-2-thiazoleamine (2a) and N-[(4-nitrophenyl) methylene]-2-thiazoleamine (2b) were determined. Twenty-two rotational geometries(theta =0 degrees similar to 90 degrees) of each of two molecules were optimized using AM1, RHF/6-311G**, B3LYP/6-311G and B3LYP/6-311G**. The twist angles of their preferential geometries obtained from DFT are both 0 degrees, which are most close to the experimental values (2a, theta =8, 9 degrees; 2b, theta =3, 9 degrees) of all angles obtained from various optimized methods. Although there is a great difference in the twist angles of the five molecules, 2a, 2b, N-(4-nitrophrnyl)methylene-2-pyrimidineamine (la), N-(4-nitrophenyl) methylene-2-pyridine-amine (Ib) and N-phenyl) methylene-3-pyridineamine (Ic), their lowest total electronic energies occur in the optimized geometries with the similar twist angles which are in the region of theta from 37 to 42 degrees and almost have nothing to do with the optimized methods (HF and DFT) and Gaussian basis sets. The pi system in the geometry with theta =0 degrees is destabilized no matter whether it is delocalized or not. It appears that the pi system always prefers a twisted geometry. The driving force for out-of-plane twist of the molecules arises from the electronic interaction, and the nuclear repulsion is, practically, a resistance for distortion of molecule. |
| 语种 | 英语 |
| WOS记录号 | WOS:000167569400032 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/77529]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yu, ZH |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Stable & Unstable Species, Beijing 100080, Peoples R China 2.Peking Univ, Inst Chem & Mol Engn, State Key Lab Stable & Unstable Species, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, ZH,Xuan, ZQ,Guo, YS,et al. The conformation of N-phenylmethylene-2-thiazoleamine species and the driving forces for twisting molecule[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(1):122-126. |
| APA | Yu, ZH,Xuan, ZQ,Guo, YS,Peng, XQ,Wang, TX,&Jin, XL.(2001).The conformation of N-phenylmethylene-2-thiazoleamine species and the driving forces for twisting molecule.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,22(1),122-126. |
| MLA | Yu, ZH,et al."The conformation of N-phenylmethylene-2-thiazoleamine species and the driving forces for twisting molecule".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 22.1(2001):122-126. |
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来源：化学研究所
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