The conformation of N-(phenylmethylene)-2-naphthaleneamine-like species and the pi-driving force for distorting geometry
文献类型：期刊论文
| 作者 | Guo, YS; Yu, ZH |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2002-02-01 |
| 卷号 | 60期号:2页码:228-233 |
| 关键词 | Conjugation Effect Driving Force For Distorting Molecular Geometry N-(Phenylmethylene)-2-naphthaleneamine N-{[4-(Dimethylamino) Phenyl] Methylene}-2-benzothiazoleamine N-{[4-(Dimethylamino) Phenyl]Methylene}-2-benzoimidazoleamine |
| ISSN号 | 0567-7351 |
| 英文摘要 | The crystal structures of N-{[4-(dimethylamino)phenyl]methylene}-2-benzoimidazoleamine (1), N-{[4-(dimethylamino)phenyl]methylene}-2-benzothiazoleamine (2) and N-(phenylmethylene)-2-naphthaleneamine (3) were determined. Twenty-three rotational geometries (theta = 0degrees similar to -89degrees) of each of the molecules were optimized using AM1, RHF/STO-3G, 4-31G, 6-311G, 6-311G** and B3LYP/4-31G, 6-311 G, 6-311G**. The torsional angles of the preferential geometries of compound 1, 2 and 3 are close to the experimental values (1, theta = -10.69degrees; 2, theta = -11.99degrees; 3, theta = -52.88degrees) in the case of any optimized method. Although different optimized methods provide a specific molecule with different preferential geometries, the electron interaction always favors a twisted geometry and die nuclear repulsion is, practically, a resistance for distortion of the molecule, which is not an artifact of a specific optimized method. The pi system in the geometry with theta = 0degrees is most destabilized no matter whether it is delocalized or not. It appears that the pi system always prefers a twisted geometry. |
| 语种 | 英语 |
| WOS记录号 | WOS:000174078900007 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/78107]  |
| 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 Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Peking Univ, State Key Lab Struct Chem Unistable & Stable Spec, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guo, YS,Yu, ZH. The conformation of N-(phenylmethylene)-2-naphthaleneamine-like species and the pi-driving force for distorting geometry[J]. ACTA CHIMICA SINICA,2002,60(2):228-233. |
| APA | Guo, YS,&Yu, ZH.(2002).The conformation of N-(phenylmethylene)-2-naphthaleneamine-like species and the pi-driving force for distorting geometry.ACTA CHIMICA SINICA,60(2),228-233. |
| MLA | Guo, YS,et al."The conformation of N-(phenylmethylene)-2-naphthaleneamine-like species and the pi-driving force for distorting geometry".ACTA CHIMICA SINICA 60.2(2002):228-233. |
入库方式： OAI收割
来源：化学研究所
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