Reactions and Energy Relationships

Absorption spectra of tetrahydro[3,2-b]indolo-carbazoles (THICZs) with various molecular size and alkyl tails have been recorded in various solvents in the range between 200 to 600 nm. The photo physical behaviour of dissolved THICZs depends on the nature of its environment. The solvatochromic behaviours of THICZs and solvent solute interactions can be analysed by means of linear solvation energy relationships concept proposed by Kamlet and Taft. Compound 4 show excellent properties for sensing small molecules. The electrochemical behaviour of some THICZs was investigated at carbon paste electrode where two electrode reactions were involved, irreversible oxidation-one electron transfer and quasi-reversible redox reactions forming phenolic followed by quinolone moiety electro active species. The DFT-calculated molecular orbital energies (B3LYP/6-31G) and HOMO-LUMO gaps for some presented indolocarbazoles have been performed.

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Additive-multiplicative description of extrathermodynamic relations: Application to solvent effect

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19900634 ◽

1990 ◽

Vol 55 (3) ◽

pp. 634-643 ◽

Cited By ~ 2

Author(s):

Oldřich Pytela

Keyword(s):

Solvent Effect ◽

Additive Model ◽

Multiplicative Model ◽

Data Matrix ◽

Statistical Parameters ◽

Model Application ◽

Mutual Correlation ◽

Linear Free Energy ◽

Cross Terms ◽

Energy Relationships

The paper is focused on evaluation of significance of the additive-multiplicative model of extrathermodynamic relations (linear free energy relationships) as compared with the additive model. Application of the method of conjugated deviations to a data matrix describing manifestations of solvent effects in 367 processes in solutions (6 334 data) has shown that introduction of cross-terms into the additive model is statistically significant for a model with two and particularly three parameters. At the same time the calculation has provided a new set of statistical parameters for description of solvent effect with application of the additive-multiplicative model. Compared with an analogous set designated for the additive model, the new parameters show a lower mutual correlation, retaining the same nature of the properties described, i.e. polarity-acidity (PAC parameter), polarity-basicity (PBC), and polarity-polarizability (PPC).

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Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19991727 ◽

1999 ◽

Vol 64 (11) ◽

pp. 1727-1747 ◽

Cited By ~ 7

Author(s):

George R. Famini ◽

Dalia Benyamin ◽

Christina Kim ◽

Rattiporn Veerawat ◽

Leland Y. Wilson

Keyword(s):

Correlation Analysis ◽

Distribution Coefficient ◽

Water Distribution ◽

Solvation Energy ◽

Linear Solvation Energy Relationships ◽

Linear Solvation Energy Relationship ◽

Energy Relationships ◽

Linear Solvation Energy ◽

Water Equilibrium ◽

Linear Solvation

Theoretical linear solvation energy relationships (TLSER) combine computational molecular parameters with the linear solvation energy relationship (LSER) of Kamlet and Taft to characterize and predict properties of compounds. This paper examines the correlation of the gas-water equilibrium constant for 423 compounds with the TLSER parameters. Also, it describes new parameters designed to improve the TLSER information content.

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