摘要
运用密度泛函理论在B3LYP/6-31G(d)水平下对多氯二苯并-对-二噁(PCDDs)、多氯二苯并呋喃(PCDFs)、多氯联苯(PCBs)、多溴联苯醚(PBDEs)和氯苯分子进行计算,找到了一个可指示产乙烯脱卤拟球菌(Dehalococcoides ethenogenes)195降解转化这些芳香卤化物脱卤反应途径和中间产物的参数—结构上可能的脱卤产物的分子总能量(ET).以ET作为理论探针可指示PCDD/Fs、PCBs、PBDEs和氯苯被菌株195转化的主要脱卤中间产物,脱卤反应倾向于生成具有较低ET值的中间产物.另外可以利用结构上可能的脱卤中间产物与具有最低ET值脱卤中间产物间的分子总能量差(△ET)作为理论探针,推断存在第2种脱卤中间产物的可能性,△ET越小,则同时存在多种脱卤中间产物的可能性越大.
Theoretical validation and proposition of the reductive biodehalogenation pathways for aromatic halogenated compounds conducted by Dehalococcoides ethenogenes 195 were studied.Density functional theory calculations were carried out at the B3LYP/6-31G（d） level for polychlorinated dibenzo-p-dioxins（PCDDs）,polychlorinated dibenzofurans（PCDFs）,polychlorinated biphenyls（PCBs）,polybrominated diphenyl ethers（PBDEs） and chlorobenzenes,and molecular total energy（ET） of structuraly possible daughter products were adopted as the probe of the dehalogenation reaction activity.ET could indicate the main dehalogenation daughter products of PCDD/Fs,PCBs,PBDEs and chlorobenzenes conducted by strain 195.The dehalogenation reaction favored the formation of daughter product having the lowest ET.In addition,the energy gap between a structuraly possible daughter product and the possible daughter product having the lowest ET（△ET） could be used to estimate the existence of a secondary daughter product：the smaller the △ET,the more possible to form a secondary daughter product.
出处
《中国环境科学》
EI
CAS
CSCD
北大核心
2010年第1期88-92,共5页
China Environmental Science
基金
中国博士后科学基金(20090450864)
广东省科技计划国际合作项目(2007A050100023)
广东省自然科学基金研究团队项目(9351064101000001)
关键词
芳香有机卤化合物
产乙烯脱卤拟球菌195
还原脱卤途径
理论探针
分子总能量
aromatic halogenated compounds
Dehalococcoidesethenogenes 195
reductivedehalogenationpathways
theoretical indicator
molecular total energy
