摘要
采用密度泛函理论(DFT)B3LYP/6-31G(d)方法对含吡啶配体的过渡金属(M=Cr(0),Mn(Ⅰ),Fe(Ⅱ),Co(Ⅲ))配合物的几何构型进行优化,进一步结合有限场(FF)方法,计算其二阶NLO系数.结果表明,吡啶配体和中心金属原子之间的配位键键长随中心金属价态升高逐渐减小,增加吡啶配体的共轭链长度使极化率变得更大.共轭桥的增长有利于分子内电荷转移,对应体系的二阶NLO系数较大.
The density functional theory B3LYP/6-31G（d） method was employed to study the structures of a series pyridine-base transition metal （M = Cr（O） ,Mn（ Ⅰ ） ,Fe（ Ⅱ ）, Co（ Ⅲ）） complexes. Then, the second-order nonlinear optical （NLO） properties were studied by Finite Field （FF） Method.The results indicate that the bond distance between pyridine ligand and metal decreas with increasing valence of metal, and the polarizabilities enhance with in- creasing the conjugated bridge of pyridine ligand. Complexes exhibit large second-order nonlinear optical （NLO） values due to their longer conjugated bridge which is favorable to intramolecule charge transfer.
出处
《分子科学学报》
CAS
CSCD
2008年第5期307-311,共5页
Journal of Molecular Science
基金
长江学者和创新团队发展计划项目
吉林省杰出青年基金资助项目(20050107)
东北师范大学自然科学青年基金资助项目(111494117)
