share
Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (19): 2003-2007. Previous Articles Next Articles
Original Articles
丁涪江*, 赵可清
投稿日期:
修回日期:
发布日期:
通讯作者:
DING Fu-Jiang*; ZHAO Ke-Qing
Received:
Revised:
Published:
Contact:
Share
Some square-planar metal benzene derivative [XM(PEt3)2-C6H4-A] (M=Pd, Pt; X=Br, I; A=NO2, CHO) were reported to possess rather large second hyperpolarizabilities. The series of compounds have been studied by using ab initio method. An extending Lanl2DZ basis set was used in calculations. According to our RHF/extending-Lanl2DZ calculations, the trans influence of X is evident with the iodo ligand better than bromo ligand for γ. The importance of benzene acceptor (A) is also evident, γ values were found to be increased with increase of acceptor strength, giving the higher values for the nitro derivatives.
Key words: metal complex, second hyperpolarizability, basis set, ab initio
DING Fu-Jiang*; ZHAO Ke-Qing. Quantum Chemistry Calculations of the Second Hyperpolarizabilities of Square-planar Metal Aromatics[J]. Acta Chimica Sinica, 2006, 64(19): 2003-2007.
Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks