CAJ | 학술논문

全氟辛磺酸因其在环境介质中的稳定性、环境持久性和生物累积性,正逐渐引起科学界的广泛关注.本研究应用 Gaussian09程序,采用密度泛函理论 B3LYP/6-31G (d, p)方法,对89个全氟辛磺酸(C8F17SO3H)异构体进行了结构优化及频率、吉布斯自由能及激发态的计算,通过异构体的吉布斯自由能相对大小确定各物质的相对稳定性.研究结果表明,直链全氟辛磺酸的稳定结构呈现螺旋状,由于氟原子紧密包裹在碳链外侧, C-F 键键能很高, F 原子间的空间位阻效应和电子效应使得89个全氟辛磺酸异构体中含有端基三氟甲基的异构体具有较高的稳定性,含有较多或较大取代基的多为不稳定异构体.
전불신광산인기재배경개질중적은정성、배경지구성화생물루적성,정축점인기과학계적엄범관주.본연구응용 Gaussian09정서,채용밀도범함이론 B3LYP/6-31G (d, p)방법,대89개전불신광산(C8F17SO3H)이구체진행료결구우화급빈솔、길포사자유능급격발태적계산,통과이구체적길포사자유능상대대소학정각물질적상대은정성.연구결과표명,직련전불신광산적은정결구정현라선상,유우불원자긴밀포과재탄련외측, C-F 건건능흔고, F 원자간적공간위조효응화전자효응사득89개전불신광산이구체중함유단기삼불갑기적이구체구유교고적은정성,함유교다혹교대취대기적다위불은정이구체.
With stability, environmental persistence and bioaccumulation in environmental media, PFOS has gradually been causing widespread concerns of scientific community. The research was optimized structure and calculated frequency, Gibbs free energy as well as excited state of 89 PFOS (C8F17SO3H) isomers by using Gaussian09 program. Relative size of Gibbs free energy determined relative stability of each substance. The research result showed that stable structure of straight chain PFOS presented helical. Due to fluorine atom was tightly wrapped in the outer side of the carbon chain; bond energy of C-F was high. Steric-hinerance effect and electronic effect of F interatomic which contain TerminalTri-fluoro-methyl,-CF3 made PFOS isomer has higher stability. PFOS isomers most were instability isomer which contained more or larger substituent.