Abstract:
:A quantum mechanical density functional theory (DFT) was successfully developed for the estimation of pKa values of chlorinated phenols in aqueous solution with a precision of 0.9 pKa 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 pKa 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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Kheirjou S,Imanzadeh G,Rezaei H,Safari Ndoi
10.1007/s00894-019-4096-2subject
Has Abstractpub_date
2019-06-26 00:00:00pages
201issue
7eissn
1610-2940issn
0948-5023pii
10.1007/s00894-019-4096-2journal_volume
25pub_type
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