CAJ | 학술논문

应用量子化学方法B3LYP/6-311+G(d,p),对气相团簇M(CH3OH)1~4(M=Be2+/Mg2+/Ca2+)的结构、能量进行计算,采用HF/STO-3G方法对电荷分布进行研究.结果表明,甲醇分子通过O原子配位于金属离子形成最稳定结构,金属与CH3 OH中的O的距离由大到小为RCa-O>RMg-O>RBe-O ,而结合能由大到小依次为Be2+>Mg2+>Ca2+.随着甲醇分子数n的增加,金属离子与O的距离RM-O 逐渐增大,总结合能逐渐增大,连续结合能逐渐减小,金属离子所带的正电荷在逐渐减小,对于相同配位数n,Be2+的电荷转移量最大,Ca2+的电荷转移量最小；甲醇分子中各原子所得正电荷的大小顺序为H(-HO)>H(-H3 C)>C>O.
응용양자화학방법B3LYP/6-311+G(d,p),대기상단족M(CH3OH)1~4(M=Be2+/Mg2+/Ca2+)적결구、능량진행계산,채용HF/STO-3G방법대전하분포진행연구.결과표명,갑순분자통과O원자배위우금속리자형성최은정결구,금속여CH3 OH중적O적거리유대도소위RCa-O>RMg-O>RBe-O ,이결합능유대도소의차위Be2+>Mg2+>Ca2+.수착갑순분자수n적증가,금속리자여O적거리RM-O 축점증대,총결합능축점증대,련속결합능축점감소,금속리자소대적정전하재축점감소,대우상동배위수n,Be2+적전하전이량최대,Ca2+적전하전이량최소；갑순분자중각원자소득정전하적대소순서위H(-HO)>H(-H3 C)>C>O.
The structures and energies of gas phase clusters,M(CH3OH)1~4(M=Be2+/Mg2+/Ca2+) were calculated by the quantum chemical method,B3LYP/6-311+G(d,p),and charge distribution was calculated by HF/STO-3G method. Results show that the most stable configuration of M( CH3 OH) n( M=Be2+/Mg2+/Ca2+) is the metal cation bind at oxygen atom of methanol. The order distance between metal cation with the oxygen atom,RM-O,is RCa-O>RMg-O>RBe-O,while the order of binding energy is Be2+>Mg2+>Ca2+. With the increasing ligand methanol number n,RM-O and the binding energy increases gradually,while the successive binding energy and the positive charge of metal cation reduces. For the same ligand number, Be2+ transfers the most charges to methanol, and Ca2+ transfers the least. For the atoms of methanol,the order of the positive charge is H(-HO)>H(-H3 C)>C>O.