N-(1-萘基)-琥珀酰亚胺光谱性质与构象的计算机模拟  

COMPUTER SIMULATION ON THE SPECTROSCOPIC PROPERTIES AND CONFORMATION OF N-(1-NAPHTHYL) SUCCINIMIDE

作　　者：袁伟[1] 李贺先[1] 王颖[1] 王国昌[1] 何炳林[1] 

机构地区：[1]南开大学高分子化学研究所,天津300071

出　　处：《离子交换与吸附》2006年第1期60-67,共8页Ion Exchange and Adsorption

基　　金：国家自然科学基金(50273014;29928003);'天津市自然科学基金(03380261)

摘　　要：首次采用Materialsstudio软件中不同的交换-相关势能函数对N-(1-萘基)-琥珀酰亚胺进行密度泛函理论计算,通过与文献报道的B3LYP/6-311G**常规计算方法进行比较,以及MP2/6-311G**方法进行单点能计算,确认所采用方法计算N-(1-萘基)-琥珀酰亚胺分子最低能量构象更接近整个势能面的全局最小点;振动频率理论分析结果与N-(1-萘基)-琥珀酰亚胺化合物羰基振动双重分裂的红外光谱特征相吻合,表明红外光谱可以作为琥珀酰亚胺类化合物的重要表征方法;根据对N-(1-萘基)-琥珀酰亚胺、萘和萘胺的轨道分布和电荷密度进行理论分析,解释了N-(1-萘基)-琥珀酰亚胺化合物溶液的紫外和荧光的光谱特征,并进而可推断N-(1-萘基)-琥珀酰亚胺分子在溶液中的构象和理论计算得到的真空中最低能量构象相同,其二面角为94.995°。Density Function Theory （DFT） simulation was performed for the first time on N-（1-naphthyl）-succinimide （NaS） using different exchange-correlation potential function in Materials Studio software. The minimum energy conformation is found to be different from that calculated by the conventional B3LYP/6-311G^＊＊ method. The single point energy calculation by MP2//6-311G^＊＊ method in Gaussian03 indicates that the selected method allows to gain the minimum energy conformation closer to the global minimum on the whole potential energy surface. The carbonyl stretch vibration calculated by the BLYP exchange-correlation potential function agrees well with the double splitting feature of carbonyl vibration in Infrared Spectrum of polycrystalline NaS, manifesting an important characterization of the succinimide compounds. Based on analyzing the molecular orbital and ESP charge in NaS, naphthalene and naphthyl amine molecules, the UV absorption and fluorescence spectrum of NaS in solution can be explained, and a tentative conclusion could be drawn that the dominant conformation in solution is similar to the minimum energy conformation above-mentioned simulated in vacuum, the dihedral of which is 94.995°.

关 键 词：密度泛函理论 N-(1-萘基)-琥珀酰亚胺 羰基伸缩振动 最低能量构象 交换-相关势能函数 

分 类 号：Q814.2[生物学—生物工程]