CAJ | 학술논문

采用量子化学B3PW91／6‐31＋ G （d ，p ）方法，对 Li＋／Be2＋与氮甲基乙酰胺（NMA）形成的M（NMA）n（M＝Li＋／Be2＋；n＝1～6）团簇进行理论研究。优化得到多种稳定结构，计算并比较不同金属离子配位数下的结合能及电荷分布。结果表明：B e2＋与羰基氧的距离 RBe －O比Li＋与羰基氧的距离 RLi －O小；随着金属离子配位数的增加，金属与N M A团簇中羰基氧的距离 RM －O变大，内层N M A上的羰基键长 RC＝ O逐渐变小；金属离子上所带的电荷随NM A分子数增加而减小。
채용양자화학B3PW91／6‐31＋ G （d ，p ）방법，대 Li＋／Be2＋여담갑기을선알（NMA）형성적M（NMA）n（M＝Li＋／Be2＋；n＝1～6）단족진행이론연구。우화득도다충은정결구，계산병비교불동금속리자배위수하적결합능급전하분포。결과표명：B e2＋여탄기양적거리 RBe －O비Li＋여탄기양적거리 RLi －O소；수착금속리자배위수적증가，금속여N M A단족중탄기양적거리 RM －O변대，내층N M A상적탄기건장 RC＝ O축점변소；금속리자상소대적전하수NM A분자수증가이감소。
The stable structures of M(NMA)n(M= Li+ /Be2+ ;NMA= N‐methylacetamide;n=1~6) were determined by quantum chemistry method at B3PW91/6‐31+G(d ,p) level .The interaction en‐ergies and charge distributions were obtained .The results show that the distance from the cation to the oxygen atom of NM A ,RBe— O ,is shorter than RLi— O ,as the increasing the ligand number of NM A gradually ,the distance of RM — O increases ,the carbonyl bond length RC= O of the inter NM A decrea‐ses ,and the charge of the metal cation decreases monotonically .