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利用DFT B_3LYP/4-31G~(?)方法,对2-硝基-5-(N-甲基-N-十八烷基)氨基苯甲酸(NMOB)进行研究.计算结果发现,苯环的5位碳原子、氨基氮原子以及十八烷基链上与其最临近的两个碳原子所组成的两面角(D)约为90°时,NMOB有最稳构象,在NMOB自交替膜中,NMOB即以这种构象存在;而D=180°时,体系总能量较最稳构象高出31.57kJ/mol,这种构象存在于NMOB/花生酸镉(CdA)交替膜中.较小的能量差异使NMOB容易在两种构象之间进行转化,在NMOB/花生酸镉(CdA)交替膜中因受到花生酸直立构象紧密排列的诱导作用,NMOB分子以能量相对较高的构象存在.
The study of 2-nitro-5- (N-methyl-N-octadecyl) aminobenzoic acid (NMOB) by DFT B_3LYP / 4-31G ~ NMOB has the most stable conformation when the dihedral angle (D) of 5 carbon atom, amino nitrogen atom and octadecyl chain with its nearest two carbon atoms is about 90 °. In NMOB self-alternating film, NMOB is present in this conformation, and at D = 180 °, the total energy of the system is 31.57 kJ / mol higher than the most stable conformation, which is present in the NMOB / CdA alternative membrane. The differences make it easier for NMOBs to convert between two conformations. NMOB molecules are present in relatively high energy conformations due to the intimate arrangement of the eicosanoid in the NMOB / CdA (alternating) membrane.