【摘 要】
：
采用B3LYP/6-31G* *的方法在Gaussian03程序下对卟吩(PH2)、 m-四氟卟啉(m-TFPH2)、β-八氟卟啉(β-OFPH2)和m-四氟, β-八氟卟啉(12FPH2)的结构进行几何优化,并进行振动分析
【基金项目】
：
supported by the East China Institute of Technolodgy
论文部分内容阅读
采用B3LYP/6-31G* *的方法在Gaussian03程序下对卟吩(PH2)、 m-四氟卟啉(m-TFPH2)、β-八氟卟啉(β-OFPH2)和m-四氟, β-八氟卟啉(12FPH2)的结构进行几何优化,并进行振动分析.计算并讨论了PH2、 m-TFPH2、β-OFPH2和12FPH2在内氢迁移反应中的反应物、产物、中间体、过渡态及二级鞍点的结构与能量.通过对结构和能量的比较,发现各物质内氢迁移反应均以异步历程进行,可见取代基对卟啉内氢迁移反应的历程选择没有影响.但取代基会影响同步历程和异步历程之间的速率差异. 另外,氟取代基使得内氢迁移反应的异步历程的正负反应速率有所减小,起决定性作用的是取代基的电子效应,这些与化学直观也是相一致的.
其他文献
The effect of storage on physico-chemical properties of non-irradiated natural rubber and radiation vulcanized natural rubber (RVNR) were evaluated. The rubber
IntroductionThe chemical industry is under considerable pressure to replace many volatile organic compounds that are widely used as solvents in organic synthesi
A new compound, named (S)-α-acetylamino-β-(3-indole)propanol (1) was isolated, along with two known compounds teleocidin B 1 and emycin B from culture broth o
In this paper, a novel strategy for numerically evaluating the dark-soliton jitter in optical communications is proposed. It is further tested to be consistent
AIM: To set up a mathematic model for gastric cancer screening and to evaluate its function in mass screening for gastric cancer.METHODS: A case control study w
An assay is presented for simultaneously determining 5 biogenic amines and the major non-protein amino acids: the toxin β-N-oxalyl-L-α,β-diaminopropanoic aci
A new cyclic carbonate, 2,2-ethylenedioxypropane-1,3-diol carbonate (EOPDC), was synthesized through a two-step reaction from dihydroxyacetone dimer, and polyme
Background Epigallocatechin-3-gallate (EGCG) has been demonstrated to have anti-neoplastic activity, but the effective concentration of EGCG and its possible me
A new layered vanadium oxide [NH3(CH2)2NH(CH2)2NH3][V6O14](compound 1) was synthesized and characterized by elemental analysis, IR spectrometry and single cryst