CAJ | 학술논문

从理论上探讨和研究了LZn(μ-X)_2ZnL(L={HC(CMeNPh)_2})配位化合物的不同桥接基团衍生物的性质.采用B3LYP方法,选用6-31+G**基组对其进行了计算及分析.结果表明过渡金属与配体间存在广泛的电子给体-受体作用.在含有不同的桥接基团(x=F,OH,NH_2,Cl,SH,PH_2)的此类配位化合物间,当桥接基团分别为F,OH,NH_2和Cl,SH,PH_2时配位化合物四元桥环稳定性逐渐增强.同时从稳定性上讲,第2周期大于相应的第3周期桥联化合物.其中,带电荷数较低的PH_2配位化合物有着较强的电子给体-受体作用,稳定化能较高.wiberg键级也大于其他配位化合物,因而桥键比较稳定.
종이론상탐토화연구료LZn(μ-X)_2ZnL(L={HC(CMeNPh)_2})배위화합물적불동교접기단연생물적성질.채용B3LYP방법,선용6-31+G**기조대기진행료계산급분석.결과표명과도금속여배체간존재엄범적전자급체-수체작용.재함유불동적교접기단(x=F,OH,NH_2,Cl,SH,PH_2)적차류배위화합물간,당교접기단분별위F,OH,NH_2화Cl,SH,PH_2시배위화합물사원교배은정성축점증강.동시종은정성상강,제2주기대우상응적제3주기교련화합물.기중,대전하수교저적PH_2배위화합물유착교강적전자급체-수체작용,은정화능교고.wiberg건급야대우기타배위화합물,인이교건비교은정.
The properties of dimeric LZn (μ-X)_2ZnL (L={HC (CMeNAr)_2}, Ar=2,6-Me_2C_6H_3) complexes with different bridging groups have been analyzed using the B3 LYP method with the 6-31+G** basis set. The re-sults show that there is a wide range of electronic donor-acceptor interactions between the transition metal Zn center and the ligands, The stability of the central four-membered ring varies with bridging ligand and increases gradually in the order F<OH<NH_2 and Cl<SH<PH_2. The stabilities of the compounds with first row elements as bridging ligands are greater than those of the corresponding compounds with second row elements. The PH_2 coordination compound has a strong electronic donor-acceptor interaction with low charge separation and the PH_2 coordination compound has a relatively high stabilization energy. It also has a higher Wiberg bond order than the other com-pounds, confirming the relatively high stability of the bridge bond in this compound.