Effects of substituents on the thermodynamic functions of ionisation of meta-substituted phenols

1967 ◽  
pp. 709 ◽  
Author(s):  
P. D. Bolton ◽  
F. M. Hall ◽  
I. H. Reece
Keyword(s):  
Thermodynamic Functions ◽  
Substituted Phenols

Additive substituent effects on the ionization of meta-substituted phenols

1968 ◽  
Vol 21 (6) ◽  
pp. 1541 ◽  
Author(s):  
PD Bolton ◽  
FM Hall ◽  
J Kudrynski
Keyword(s):  
Thermodynamic Functions ◽  
Substituent Effects ◽  
Ionization Constants ◽  
Free Energies ◽  
Reaction Series ◽  
Substituted Phenols ◽  
Temperature Range

Thermodynamic ionization constants of 3-ethoxyphenol; 3,5-diethoxyphenol, 3,5-dichlorophenol, 3,5-dibromophenol, 3,5-diiodophenol, and 3,5-dinitrophenol have been measured spectrophotometrically within the temperature range 5-60�, and the thermodynamic functions of ionization ΔG25, ΔH25, ΔS25, and ΔCp.25 calculated. These results, in conjunction with others measured previously, indicate that, for this reaction series, substituent effects on the free energies of ionization are precisely additive, and on the entropies of ionization closely additive. An assessment of the results in terms of Hepler's internal/external enthalpy theory is made.

Separation of close boiling substituted phenols by dissociation extraction

1981 ◽  
Vol 31 (1) ◽  
pp. 279-284 ◽  
Author(s):  
Vishwas V. Wadekar ◽  
Man Mohan Sharma
Keyword(s):  
Substituted Phenols

Experimental and Theoretical (ab initio and DFT) Analysis of UV-Vis Spectra, Thermodynamic Functions and Non-linear Optical Properties of 2-Chloro-3,4-Dimethoxybenzaldehyde

2015 ◽  
Vol 8 (2) ◽  
pp. 2122-2134
Author(s):  
Sarvendra Kumar ◽  
Rajesh Kumar ◽  
Jayant Teotia ◽  
M. K. Yadav
Keyword(s):  
Thermodynamic Functions ◽  
Title Compound ◽  
Density Functional ◽  
Structural Characteristics ◽  
Basis Sets ◽  
Ultraviolet Absorption Spectrum ◽  
Non Linear ◽  
Different Temperatures ◽  
Linear Optical Properties ◽  
Linear Optical

In the present work, UV- Visible spectra of 2-Chloro-3,4-Dimethoxybenzaldehyde (2,3,4-CDMB) compound  have been carried out experimentally and theoretically. The ultraviolet absorption spectrum of title compound in three solvents (Acetone, Diethyl Ether, CCl4) of different polarity were examined in the range of 200–500 nm. The structure of the molecule was optimized and the structural characteristics were determined by HF and DFT (B3LYP) methods with 6-31+G(d,p) and 6-311++G(d,p) as basis sets. The excitation energy, wavelength corresponds to absorption maxima () and oscillator strength (f) are calculated by Time-Dependent Density Functional Theory (TD-DFT) using B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) as basis sets. The electric dipole moment (μ), polarizability (α) and the first hyperpolarizability (β ) have been computed to evaluate the non-linear optical (NLO) response of the investigated compound by HF and DFT (B3LYP) with already mentioned basis sets. Thermodynamic functions of the title compound at different temperatures were also calculated.

Thermodynamic functions of the reactions of anodic oxidation of niobium and tantalum

2019 ◽  
pp. 36-41
Author(s):  
A.S. Kamysheva ◽  
◽  
A.I. Koroleva ◽  
L.P. Mileshko ◽  
◽  
...  
Keyword(s):  
Anodic Oxidation ◽  
Thermodynamic Functions

Quantitative Structure-Property Relationship (QSPR) Study of the Hydrophobicity of Phenols and 2-(Aryloxy-a-acetyl)-phenoxathiin Derivatives

2008 ◽  
Vol 59 (11) ◽  
Author(s):  
Adrian Beteringhe ◽  
Ana Cristina Radutiu ◽  
Titus Constantinescu ◽  
Luminita Patron ◽  
Alexandru T. Balaban
Keyword(s):  
Water Solubility ◽  
Molecular Descriptors ◽  
Log P ◽  
Structure Property ◽  
Substituted Phenols ◽  
Reverse Phase ◽  
Aromaticity Index ◽  
Structure Property Relationship ◽  
Layer Chromatography ◽  
Energy Of Formation

In a preceding study, the molecular hydrophobicity (RM0) was determined experimentally from reverse-phase thin-layer chromatography data for several substituted phenols and 2-(aryloxy-a-acetyl)-phenoxathiin derivatives, obtained from the corresponding phenoxides and 2-(a-bromoacetyl)-phenoxathiin. QSPR correlations for RM0 were explored using four calculated molecular descriptors: the water solubility parameter (log Sw), log P, the Gibbs energy of formation (DGf), and the aromaticity index (HOMA). Triparametric correlations do not improve substantially the biparametric correlation of RM0 in terms of log Sw and HOMA.

Sign in / Sign up

Export Citation Format

Share Document