A theoretical study of the structure and properties of uric acid: A potent antioxidant

2004 ◽  
Vol 100 (5) ◽  
pp. 801-809 ◽  
Author(s):  
Reeshemah N. Allen ◽  
M. K. Shukla ◽  
Jerzy Leszczynski
Keyword(s):  
Uric Acid ◽  
Theoretical Study ◽  
Structure And Properties

Theoretical study of the structure and properties of Ni/V porphyrins under microwave electric field: A DFT study

Fuel ◽  
2020 ◽  
Vol 278 ◽  
pp. 118305
Author(s):  
Yuting Li ◽  
Hui Shang ◽  
Qi Zhang ◽  
Mostafa Elabyouki ◽  
Wenhui Zhang
Keyword(s):  
Electric Field ◽  
Theoretical Study ◽  
Dft Study ◽  
Structure And Properties

Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study

2019 ◽  
Vol 123 (23) ◽  
pp. 14712-14724 ◽  
Author(s):  
Vijay Madhav Miriyala ◽  
Rabindranath Lo ◽  
Susanta Haldar ◽  
Amrit Sarmah ◽  
Pavel Hobza
Keyword(s):  
Theoretical Study ◽  
Structure And Properties ◽  
Sandwich Complexes ◽  
Graphene Surface

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds

2002 ◽  
Vol 106 (15) ◽  
pp. 3828-3837 ◽  
Author(s):  
Anthony Scemama ◽  
Patrick Chaquin ◽  
Marie-Claire Gazeau ◽  
Yves Bénilan
Keyword(s):  
Theoretical Study ◽  
Structure And Properties ◽  
Chain Compounds ◽  
Long Chain

Structure and properties of organic molecules. 2. Graph-theoretical study of alkenes and alcohols

1998 ◽  
Vol 39 (3) ◽  
pp. 401-406 ◽  
Author(s):  
Yu. A. Malysheva ◽  
Yu. G. Papulov ◽  
M. G. Vinogradova ◽  
I. G. Davydova
Keyword(s):  
Organic Molecules ◽  
Theoretical Study ◽  
Structure And Properties

Structure and properties of 2-[(E)-2-(4-dipropylaminophenyl)-1-ethenyl]-1,3,3-trimethyl-3H-indolium chloride

2013 ◽  
Vol 67 (4) ◽  
Author(s):  
Martina Lešková ◽  
Yaroslav Bazel ◽  
Marcel Torok ◽  
Yaroslav Studenyak
Keyword(s):  
Theoretical Study ◽  
Chemical Properties ◽  
Molar Absorptivity ◽  
Structure And Properties ◽  
Acid Base ◽  
Analytical Wavelength ◽  
Styryl Dye ◽  
Wide Range ◽  
Charged Form ◽  
And Chemical Properties

AbstractThe structure of styryl dye, 2-[(E)-2-(4-dipropylaminophenyl)-1-ethenyl]-1,3,3-trimethyl-3H-indolium chloride (I), was investigated using methods such as UV-VIS, fluorescence spectroscopy, and NMR (1H, 13C, APT, HMQC, COSY) and also by examining its electrochemical properties. A study of the acid-base properties revealed the existence of three different forms of the dye. The mechanisms of protolysis and hydrolysis are discussed. The reagent exists in a reactive single-charged form I + over a wide range of acidity (pH 4–11). The optimum analytical wavelength of the singlecharged form is 550 nm, where the molar absorptivity is 5.51 × 104 L mol−1 cm−1. The values of the optimum analytical wavelength and molar absorptivity of the protolysed and hydrolysed forms are: λ max(I-H2+) = 380 nm, ɛ(I-H2+) = 2.01 × 104 L mol−1 cm−1; λ max(I-OH) = 320 nm, ɛ(I-OH) = 1.12 × 104 L mol−1 cm−1. A theoretical study of the spectral and chemical properties of I was carried out by performing quantum chemical calculations.

A theoretical study on the structure and properties of phenothiazine derivatives and their radical cations

2000 ◽  
Vol 26 (4) ◽  
pp. 375-384 ◽  
Author(s):  
Xiao-Song Li ◽  
Lei Liu ◽  
Ting-Wei Mu ◽  
Qing-Xiang Guo ◽  
You-Cheng Liu
Keyword(s):  
Theoretical Study ◽  
Radical Cations ◽  
Structure And Properties ◽  
Phenothiazine Derivatives
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