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Structual and Electronic Analysis of Lanthanide Complexes : A DFT Study

2009년 8월 14일 15시 13분 26초
34P211포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
목 <발표Ⅰ>
저자 및
서영선, 이기학, 이지현1, 이왕로2
원광대학교 화학과, Korea
1원광대학교 생명나노화학과, Korea
2전북대학교 고분자나노공학과, Korea
The chemistry of lanthanides has attracted a great deal of interest, due to their high potential in molecular catalysis. It is commonly assumed that the f electrons of lanthanides are not involved in the chemistry of their complexes, because the f orbitals are significantly more contracted than the valence d d or s orbitals in rare earths. This is widely understand because of the dependence of the orbital radii with the pricipal quantum number, which makes of 4f orbitals closer to the nuclei than the 5d and further than th 6s orbitals. Moreover, the relativistic effects will contract s and p orbitals with respect to nonrelativistic ones, and because the nuclei are accordingly more shielded, the f and d orbitals are on the contrary slightly relaxed, leading to destabilized energy levels. Because most of the electronic density originating from the f orbitals exhibits a rather small overlap with the density of neighbor atoms, taking account the f orbitals into geometry optimization calculations usually leads to geometries quite close to that obtained in calculations where the f orbitals are frozen into the so-called pseudopotential s or frozen core approximations Computations are performed using Gaussian 03. The hybrid density functional method denoted as B3LYP consisting of Becke’s three-parameter exchange functional combined with the correlation functional of Lee, Yang and Parr was utilized. 6-311+g* basis set was utilized for C, H, N atoms and Lanthanide atoms were using stuttgart RSC segmented ECP.