CAJ | 학술논문

利用从头计算方法在MP2/6-31+G* *和MP2/6-311+ +G(d, p)水平上对N-甲替甲酰胺(NMF)-水氢键团簇进行了研究.计算给出了所有中性和离子化NMF-H2O团簇的优化结构、解离通道以及解离能.对于N-甲替甲酰胺,顺式结构比反式结构具有更低的能量.对于质子化的NMF,质子倾向于连接在甲替甲酰胺的氧原子上.计算结果表明, NMF的顺式和反式构型都可以与水分子形成线型的氢键结构.尽管NMF反式结构比顺式结构能量高,但由于反式结构能与水分子形成双氢键,因此能更稳定的存在.N-甲替甲酰胺-水团簇电离后,无论顺式和反式结构均有质子化产物生成.
이용종두계산방법재MP2/6-31+G* *화MP2/6-311+ +G(d, p)수평상대N-갑체갑선알(NMF)-수경건단족진행료연구.계산급출료소유중성화리자화NMF-H2O단족적우화결구、해리통도이급해리능.대우N-갑체갑선알,순식결구비반식결구구유경저적능량.대우질자화적NMF,질자경향우련접재갑체갑선알적양원자상.계산결과표명, NMF적순식화반식구형도가이여수분자형성선형적경건결구.진관NMF반식결구비순식결구능량고,단유우반식결구능여수분자형성쌍경건,인차능경은정적존재.N-갑체갑선알-수단족전리후,무론순식화반식결구균유질자화산물생성.
The N-methylformamide(NMF)-water clusters were studied by ab inito calculations at MP2/6-31+G* * and MP2/6-311+ +G(d, p) levels. The equilibrium geometries and the dissociation channels and dissociation energies of both neutral and ionic NMF-H2O clusters are presented. For N-methylformamide, cis-form has lower energy than trans-form. In NMFH+, the proton prefers to link with the O atom of N-methylformamide. The results show that both cis- and trans- form of NMF can form a linear hydrogen bond with water. Although the energy of trans-NMF is higher than cis-NMF, trans-form exits more stably because it can form a double hydrogen bond with water. After the ionization of the NMF-H2O cluster, both the cis- and the trans-form will produce protonated products.