H_2M(CO)_4(M=Fe,Ru,Os)···CH_3OH/H_2O中弱相互作用的理论研究  

Theoretical study on the weak interaction in H_2M(CO)_4···CH_3OH/H_2O(M=Fe, Ru, Os)

作　　者：梁曦云 吕娇 曾艳丽[1] LIANG Xiyun;LV Jiao;ZENG Yanli(College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050024, Hebei,China)

机构地区：[1]河北师范大学化学与材料科学学院,河北省石家庄市050024

出　　处：《计算机与应用化学》2018年第12期997-1003,共7页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(21371045)

摘　　要：金属氢化物因其在有机化学、药物化学及工业生产中发挥着重要作用而备受关注。本文利用量子化学计算方法,使用w B97xd密度泛函,Ru和Os原子采用aug-cc-pVDZ-PP、其它原子采用aug-cc-pVDZ基组,对由金属氢化物H_2M(CO)_4(M=Fe,Ru,Os)和常见小分子CH_3OH/H_2O间形成的复合物H_2M(CO)_4…CH_3OH/H_2O(M=Fe,Ru,Os)中的弱相互作用进行了研究。采用电子密度拓扑分析方法分析了复合物中MH…H键键的作用本质。计算结果表明,此类MH…H相互作用属于闭壳层弱相互作用;对于相同的电子给体,H_2M(CO)_4(M=Fe,Ru,Os)与CH_3OH形成的MH…H作用要强于其与H_2O形成的MH…H作用;对相同的电子受体,MH…H相互作用的强度按照M=Fe,Ru,Os的顺序依次增强。Organometallics drew more and more attention due to their important roles in organic chemistry, pharmaceutical chemistry and industry. In this work, the interactions in H…M(CO)4 (M=Fe, Ru, Os)...CH3OH/H2O were investigated by wB97xd functionals, aug-cc-pVDZ-PP basis sets were used for Ru and Os and aug-cc-pVDZ for other elements. The nature of MH …H bonds was analyzed by topological analysis of electron density. The calculated results show that the MH - H bonds were belong to weak close-shelled interactions. For the same electron donor, the strengths of MH …H formed by CH3OH were stronger than those formed by H2O. For the same electron acceptor, the strengths of MH...H increased in the sequence of M=Fe, Ru, and Os.

关 键 词：过渡金属氢化物 MH...H键 静电势 电子密度拓扑分析 

分 类 号：O641.3[理学—物理化学]