Theoretical study of pKa for perchloric acid

Zhang, Jiaheng; Ying, Sun; Mao, Chaozhu; Gao, Haixiang; Zhou, Wenfeng; Zhou, Zhiqiang

doi:10.1016/j.theochem.2009.03.029

Cited by 26 publications

(27 citation statements)

References 36 publications

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“…The mean absolute deviation values in the Table 2 show the p K a values calculated using the B3LYP/6‐31 G** are better than those using the corresponding HF/6‐31 G**. It can be noted, the results observed in this study are agreed with literatures 8, 21, 22. In addition, the calculated p K a values using the B3LYP/6‐31 G** based on cycle A were listed in Table 3, when the PCM, CPCM, and IEF‐PCM models were used.…”

Section: Resultssupporting

confidence: 86%

“…Therefore, it is of great interest to develop reliable computational methods that can be used to determine this property and complement the experimental techniques 6. Recently, several works have been made to determination of the p K a of small organic and inorganic acids in the literature at the theoretical approach 7–9. In addition; the substituted benzoic acids have been studied to account for substituent effects using density functional theory method 10…”

Section: Introductionmentioning

confidence: 99%

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Theoretical calculation of the pK_a values of some drugs in aqueous solution

Ghalami‐Choobar

Dezhampanah

Nikparsa

et al. 2011

Int J of Quantum Chemistry

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In this work, calculations of pK a values have been performed on benzoic acid and its para-substituted derivatives and some drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF/6-31 G** and B3LYP/6-31 G** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like PCM (CPCM), and the integral equation formalism-PCM at the same levels which have been used for geometry determination in the gas-phase. The results that show the calculated pK a values using the B3LYP are better than those using the corresponding HF. In comparison to the other models, the results obtained indicate that the PCM model is a suitable solvation model for calculating pK a values. For the investigated compounds, a good agreement between the experimental and the calculated pK a values was also observed.

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Section: Resultssupporting

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Theoretical calculation of the pK_a values of some drugs in aqueous solution

Ghalami‐Choobar

Dezhampanah

Nikparsa

et al. 2011

Int J of Quantum Chemistry

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show abstract

“…The results in this study are agreed with literatures. 20,24,25 Also, based on the B3LYP/6-31 G** level, when the PCM, CPCM and IEFPCM models were used, the MAD values are 0.69, 0.65 and 0.58, respectively. The obtained results show that the correlation between experimental and calculated values for anilines is quite satisfactory (see Figs.…”

Section: Resultsmentioning

confidence: 99%

THEORETICAL CALCULATION OF pK_b VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION

Ghalami‐Choobar

Ghiami-Shomami

Nikparsa

2012

J. Theor. Comput. Chem.

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In this work, calculations of pK b values have been performed for aniline and its substituted derivatives and sulfonamide drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF/6-31 G** and B3LYP/6-31 G** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like polarizable continuum model (CPCM) and the integral equation formalism-polarizable continuum model (IEFPCM) at the same levels which have been used for geometry determination in the gas-phase. The results show that the calculated pK b values using the B3LYP/6-31 G** are better than those using the corresponding HF/6-31 G**. At first, the correlation equation was found to determine the pK b values of the investigated anilines. Then, this correlation equation was used to calculate the pK b values of the sulfonamide drugs. The results obtained indicate that the PCM model is a suitable solvation model for calculating pK b values in comparison to the other solvation models. For the investigated compounds a good agreement between the experimental and the calculated pK b values was also observed.

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“…As the acids become stronger, obtaining reliable p K a values through experiments becomes more difficult and computational approaches tend to be more reliable. In such computational methods, the gas phase acidity and the energies of the solvating acids along with their dissociated ions are calculated using numerous continuum solvation models.…”

Section: Introductionmentioning

confidence: 99%

Dissociation of sulfur oxoacids by two water molecules studied using ab initio and density functional theory calculations

Chung

Kim

2017

Int J Quantum Chem

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Using ab initio [SCS‐MP2 and CCSD(T)] and density functional theory (M062X) calculations, we have studied the geometries and energies of sulfur oxoacids H2SmO6 (m = 2–4) and their monohydrated and dihydrated clusters. When including the results from previously reported disulfuric acid (H2S2O7) cases, the gas phase acidity is ordered as H2S2O6 < H2S3O6 < H2S2O7 < H2S4O6. The intramolecular H‐bonding, which may indicate the degree of structural flexibility in this molecular series, is an important factor for the order of the gas phase acidity. All these sulfur oxoacids show dissociated (or deprotonated) geometries with only two water molecules, although the energies of the dissociated conformers are ranked differently. All of the dissociated conformers form a unique H‐bonding network structure in which the protonated first water (H3O+) is triply H‐bonded to each oxygen atom of two SO3 moieties as well as the second water, which in turn is H‐bonded to a SO3 moiety. H2S3O6 has the best molecular flexibility for adopting such an H‐bonding network structure, and thereby all the low‐lying conformers of H2S3O6(H2O)2 are dissociated. In contrast, the least flexible H2S2O6 forms such a structure with a high strain, and dissociation of H2S2O6(H2O)2 is found from the third lowest conformer. Although the gas phase acidity of H2S4O6 is the highest in this series, the lowest dissociated conformer and the lowest undissociated conformer of H2S4O6(H2O)2 are very close in energy. This is because forming the H‐bonding network structure is somewhat difficult due to the large distance between the two SO3 moieties.

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Theoretical study of pKa for perchloric acid

Cited by 26 publications

References 36 publications

Theoretical calculation of the pK_a values of some drugs in aqueous solution

Theoretical calculation of the pK_a values of some drugs in aqueous solution

THEORETICAL CALCULATION OF pK_b VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION

Dissociation of sulfur oxoacids by two water molecules studied using ab initio and density functional theory calculations

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Theoretical study of pKa for perchloric acid

Cited by 26 publications

References 36 publications

Theoretical calculation of the pKa values of some drugs in aqueous solution

Theoretical calculation of the pKa values of some drugs in aqueous solution

THEORETICAL CALCULATION OF pKb VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION

Dissociation of sulfur oxoacids by two water molecules studied using ab initio and density functional theory calculations

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Product

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Theoretical calculation of the pK_a values of some drugs in aqueous solution

Theoretical calculation of the pK_a values of some drugs in aqueous solution

THEORETICAL CALCULATION OF pK_b VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION