Molecular structure of 6-(N,N-dimethylamino)fulvene from a joint gas-phase electron diffraction and quantum-chemical study

被引：0
作者：
E. G. Atavin
A. V. Golubinskii
M. V. Popik
L. V. Khristenko
I. P. Gloriozov
A. A. Salgalov
Yu. A. Ustynyuk
L. V. Vilkov
机构：
[1] Omsk State University,Department of Chemistry
[2] M. V. Lomonosov Moscow State University,Department of Chemistry
[3] Leninskie Gory,A. V. Topchiev Institute of Petrochemical Synthesis
[4] Russian Academy of Sciences,undefined
来源：
Russian Chemical Bulletin | 2003年 / 52卷
关键词：
gas-phase electron diffraction; quantum-chemical calculations; quantum-chemical calculations; density functional theory; fulvenes; 6-(; ,; -dimethylamino)fulvene; molecular structure;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The molecular structure of 6-(N,N-dimethylamino)fulvene was studied by gas-phase electron diffraction and quantum-chemical methods (HF/6-31G(d), MP2/3Z, MP2/4Z, density functional theory with the B3LYP/6-31G(d) and PBE/3Z functionals). Pronounced flattening of the nitrogen atom and equalization of the intracyclic C—C bonds were found to be a consequence of the electron delocalization in the molecule.
引用
收藏
页码：1106 / 1110
页数：4
相关论文
共 40 条
[1]  
Day J. H.(1953)undefined Chem. Rev. 53 167-undefined
[2]  
Thiec J.(1956)undefined Bull. Soc. Chim. Fr. 17 177-undefined
[3]  
Wiemann J.(1961)undefined Acta Crystallogr. 14 503-undefined
[4]  
Norman H.(1973)undefined J. Am. Chem. Soc. 95 6158-undefined
[5]  
Post B.(1967)undefined J. Am. Chem. Soc. 89 1438-undefined
[6]  
Ammon H. L.(1967)undefined J. Am. Chem. Soc. 89 5384-undefined
[7]  
Wheeler G. L.(1972)undefined J. Mol. Spectrosc. 43 401-undefined
[8]  
Watts P. H.(1963)undefined Ber. 96 1350-undefined
[9]  
Smith W. B.(2002)undefined Prib. i tekhn. eksperim. 6 27-undefined
[10]  
Watson W. H.(2001)undefined Vestn. Omskogo gos. un-ta 4 34-undefined
1234