Calorimetric investigations of the binding of inhibitors to α-chymotrypsin. II. A systematic comparison of the thermodynamic functions of binding of a variety of inhibitors to α-chymotrypsin

Biochemistry ◽  
1970 ◽  
Vol 9 (5) ◽  
pp. 1083-1090 ◽  
Author(s):  
Daniel D. F. Shiao
Keyword(s):  
Thermodynamic Functions ◽  
Systematic Comparison ◽  
Calorimetric Investigations

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
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