Chlorine-35 nuclear quadrupole resonance and infrared spectroscopic studies of hydrogen bonding in complexes of dichloroacetic acid with nitrogen and oxygen bases:  correlation of spectroscopic properties with proton affinity and aqueous pKa

Nogaj, B.; Dulewicz, Ewa; Brycki, Bogumił; Hrynio, A.; Barczyński, P.; Dega‐Szafran, Z.; Szafran, M.; Kozioł, P.; Katritzky, Alan R.

doi:10.1021/j100367a015

Cited by 50 publications

(10 citation statements)

References 2 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Narrow series I–XXXVI of various complexes taken from the literature are given in Tables . The interpreting of NQR spectra on occasion involves difficulties.…”

Section: Resultsmentioning

confidence: 99%

NQR parameters of complexes and polarizability effect

Egorochkin

Кузнецова

Хамалетдинова

et al. 2012

Magnetic Reson in Chemistry

View full text Add to dashboard Cite

The literature data on substituent influence on the nuclear quadrupole resonance frequencies (ν), quadrupole coupling constants (e(2) Qq ⋅ h(- 1) ), and asymmetry parameters (η) for 36 series of the H-complexes, charge-transfer complexes, transition metal complexes and other donor-acceptor complexes have been considered, using the correlation analysis. Generally the ν, e(2) Qq ⋅ h(- 1) , and η values were first established to depend on the inductive, resonance, polarizability, and steric effects of substituents. The presence or otherwise of certain effects as well as relation between their contributions are determined by the type of series. The polarizability effect owes its existence to the appearance of an excess charge on the indicator centre as a result of the complexation. The contribution of this effect ranges up to 75%.

show abstract

“…Narrow series I–XXXVI of various complexes taken from the literature are given in Tables . The interpreting of NQR spectra on occasion involves difficulties.…”

Section: Resultsmentioning

confidence: 99%

NQR parameters of complexes and polarizability effect

Egorochkin

Кузнецова

Хамалетдинова

et al. 2012

Magnetic Reson in Chemistry

View full text Add to dashboard Cite

show abstract

“…Some changes resemble titration curves, which are also called S-shaped dependencies. These are changes of dipole moments (Ratajczak & Sobczyk, 1969), vibration frequencies in basic parts of the complexes (Rospenk et al, 1977) or quadrupole moments (Grech et al, 1979;Nogaj et al, 1990). Such a dependency describes the radical change of a given property upon protonation.…”

Section: Introductionmentioning

confidence: 99%

Structural manifestations of proton transfer in complexes of 2,6-dichlorophenols with pyridines

Majerz

Koll

2004

Acta Crystallogr Sect B

View full text Add to dashboard Cite

DFT B3LYP/6-31G(d,p) calculations were performed to describe the proton transfer reaction pathway in the 2,6-dichlorophenolate of pyridine. The aim of these calculations was to establish the character of the dependence of the structure parameters on the proton transfer and comparing the results with known structures, e.g. the 2,6-dichloro-4-nitro- and pentachlorophenolates of pyridines. To make this comparison more reliable, the calculations were repeated with the use of a reaction-field correction with the Onsager radius and electric permittivity taken from the solid-state measurements. The calculations show that the second approach gives a better description of the structural modifications during the proton transfer.

show abstract

“…This is through the charge density of the neighboring carboxylate oxygen atoms. The oxygen charge density can influence the electric field gradient by direct "through space" effect on the Cl atom and an indirect "polarization effect" on the C-Cl bond [16].…”

Section: Percentage Of Charge Transfermentioning

confidence: 99%

³⁵Cl NQR Study of Cation Polarizability in Metal Salts of Monochloro Acetic Acid

et al. 2008

View full text Add to dashboard Cite

Various metal salts (Na, K, Rb, and NH4) of monochloro acetic acid were prepared and the 35 Cl nuclear quadrupole resonance frequencies were measured at room temperature. A comparative study of nuclear quadrupole resonance frequencies of monochloro acetic acid and its metal salts is carried out. The frequency shifts obtained in the respective metal chloroacetates are used to estimate the changes in the ionicity of C-Cl bond. Further, the changes in the ionicity of C-Cl bond were used to estimate the percentage of intra-molecular charge transfer between respective cation-anion of the metal salts of chloro acetic acid. The nuclear quadrupole resonance frequency is found to decrease with increasing ionicity of the alkali metal ion.

show abstract

Chlorine-35 nuclear quadrupole resonance and infrared spectroscopic studies of hydrogen bonding in complexes of dichloroacetic acid with nitrogen and oxygen bases: correlation of spectroscopic properties with proton affinity and aqueous pKa

Cited by 50 publications

References 2 publications

NQR parameters of complexes and polarizability effect

NQR parameters of complexes and polarizability effect

Structural manifestations of proton transfer in complexes of 2,6-dichlorophenols with pyridines

³⁵Cl NQR Study of Cation Polarizability in Metal Salts of Monochloro Acetic Acid

Contact Info

Product

Resources

About

Chlorine-35 nuclear quadrupole resonance and infrared spectroscopic studies of hydrogen bonding in complexes of dichloroacetic acid with nitrogen and oxygen bases: correlation of spectroscopic properties with proton affinity and aqueous pKa

Cited by 50 publications

References 2 publications

NQR parameters of complexes and polarizability effect

NQR parameters of complexes and polarizability effect

Structural manifestations of proton transfer in complexes of 2,6-dichlorophenols with pyridines

35Cl NQR Study of Cation Polarizability in Metal Salts of Monochloro Acetic Acid

Contact Info

Product

Resources

About

³⁵Cl NQR Study of Cation Polarizability in Metal Salts of Monochloro Acetic Acid