Kheirjou Somayyeh, Imanzadeh Gholamhassan, Rezaei Havva, Safari Nasimeh
Department of Science, University of Mohaghegh Ardabili, P.O. Box: 179, Ardabil, Iran.
J Mol Model. 2019 Jun 26;25(7):201. doi: 10.1007/s00894-019-4096-2.
A quantum mechanical density functional theory (DFT) was successfully developed for the estimation of pK values of chlorinated phenols in aqueous solution with a precision of 0.9 pK units. The MP2/6-311++G(d,p)//B3LYP/6-31+G(d) level of theory was used for the gas phase calculation. For computation in the solution phase and to calculate the energy difference of the acid-base, the polarized continuum model (PCM) at the HF/6-31G(d,p) level was used. The pK value was computed for each involved species using pentachlorophenol (PCP) as a reference molecule. Natural bond orbital (NBO) analysis considering the natural resonance theory (NRT) was carried out on an optimized geometry of studied compounds to give information about the nature of bonds. Graphical abstract Chlorinated phenols.
成功开发了一种量子力学密度泛函理论（DFT），用于估算水溶液中氯酚的pK值，精度为0.9 pK单位。理论计算采用MP2/6-311++G(d,p)//B3LYP/6-31+G(d)水平进行气相计算。对于溶液相计算以及酸碱能量差的计算，使用HF/6-31G(d,p)水平的极化连续介质模型（PCM）。以五氯酚（PCP）为参考分子，计算每个相关物种的pK值。对所研究化合物的优化几何结构进行了考虑自然共振理论（NRT）的自然键轨道（NBO）分析，以提供有关键性质的信息。图形摘要 氯酚。
