基于密度泛函理论的量子化学方法研究仪长管输油渣油中金属卟啉化合物  

Study of Metalloporphyrins in Yichang Tube-Transporting Oil Residua With Quantum Chemistry Calculation Based on DFT Method

作　　者：高媛媛[1] 沈本贤[1] 刘纪昌[1] 

机构地区：[1]华东理工大学化学工程联合反应国家重点实验室,上海200237

出　　处：《石油学报（石油加工）》2012年第4期583-590,共8页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：国家科技部"973"国家重点基础研究发展计划项目(2006CB202500)资助

摘　　要：基于密度泛函理论(DFT)的量子化学计算方法,对仪长管输油渣油中几种含量最丰富的金属卟啉化合物进行分子模拟,并对其空间分子结构进行结构优化及计算,得到键参数、偶极矩以及电子吸收光谱等信息。通过分子的键参数和偶极矩发现,镍卟啉化合物的极性小于钒卟啉化合物,DPEP型卟啉分子的极性略大于ETIO型卟啉分子。计算了4种典型金属卟啉分子紫外吸收光谱的Soret吸收带和Q吸收带特征吸收峰,并得到4种卟啉化合物的稳定性由强到弱的顺序为ETIO型镍卟啉C35-(ETIO-Ni)、DPEP型镍卟啉C35-(DPEP-Ni)、ETIO型钒卟啉C34-(ETIO-VO)、DPEP型钒卟啉C31-(DPEP-VO)。Quantum chemistry calculation based on density functional theory（DFT） was used to study the most abundant metalloporphyrins in Yichang tube-transporting oil residua.By the molecular simulation and the spatial structure optimization,the data including key parameters,dipole moments and electronic absorption spectra of the metalloporphyrins were obtained.The characteristic absorption peak of Soret absorption band and Q band in UV absorption spectrum of four typical porphyrin molecules were calculated.The results showed that the polarity of nickel porphyrins was less than that of the vanadium porphyrin.Meanwhile,the polarity of DPEP porphyrins was slightly larger than that of the ETIO porphyrins.The information about the stability order of four typical porphyrins was obtained,which from strong to weak was C35-（ETIO-Ni）,C35-（DPEP-Ni）,C34-（ETIO-VO） and C31-（DPEP-VO）.

关 键 词：金属卟啉 量子化学 密度泛函理论(DFT) 渣油 

分 类 号：TE624[石油与天然气工程—油气加工工程]