Computational study of SERS effects in some aliphatic and cyclic carboxylic acids with silver nanomaterials
نویسندگان
چکیده
منابع مشابه
Prediction of accurate pKa values of some α-substituted carboxylic acids with low cost of computational methods
The acidity constants (pKa) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (C-PCM) solvation model. The gasphaseenergies at the Density Functional Theory (DFT-MPW1PW91) and solvation energies atHartree Fock (HF) are combined to estimate the pKa values which are very close to the experimentalvalues where, and ...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2020
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/1564/1/012008