The method of comparison of the capacity of polar non-aqueous solvents to differentiate between the strengths of cationic acids, based on the magnitude of slope in correlations of the non-aqueous and aqueous pK, values, has been found inapplicable to acids obtained by protonation of substituted pyri
Thermodynamic Estimate of pKa Values of the Carboxylic Acids in Aqueous Solution with the Density Functional Theory
✍ Scribed by Yue Zeng; Haiyan Qian; Xianglan Chen; Zelin Li; Shangci Yu; Xiaoming Xiao
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 112 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0256-7660
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The interaction in water of cyclomaltohexaose (a-cyclodextrin) with monocarboxylic acids from C 3 to C12 has been studied calorimetrically at 25 °C in phosphate buffer, pH 11.3. When a complex forms, calorimetry enables the calculation of both the enthalpy and the association constant, from which th
The interaction in water of a-and /3-cyclodextrins with L-phenylalanine, L-tyrosine, L-tryptophan, and L-histidine has been studied calorimetrically at 25°C in pure water and in a phosphate buffer (pH 11.3). The interaction in water of a-cyclodextrin with some a, to-amino acids was also studied. Whe
## Abstract The time‐dependent density functional theory (TDDFT) method has been carried out to investigate the excited‐state hydrogen‐bonding dynamics of 4‐aminophthalimide (4AP) in hydrogen‐donating water solvent. The infrared spectra of the hydrogen‐bonded solute−solvent complexes in electronica