scholarly journals Reactions of Malononitrile Dimer with Isothiocyanates

2021 ◽  
Vol 91 (6) ◽  
pp. 951-965
Author(s):  
V. V. Dotsenko ◽  
A. V. Bespalov ◽  
A. A. Russkikh ◽  
V. K. Kindop ◽  
N. A. Aksenov ◽  
...  
Keyword(s):  
Ir Spectra ◽  
In Silico ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Predictive Analysis ◽  
Chemical Modeling ◽  
Protein Targets ◽  
Reaction Routes

Abstract The reaction of 2-amino-1,1,3-tricyanopropene (malononitrile dimer) with isothiocyanates leads to 1-substituted 4,6-diamino-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitriles or 4,6-diamino-2-(phenylimino)-2H-thiopyran-3,5-dicarbonitrile, depending on the conditions. Quantum-chemical modeling of the IR spectra and reaction routes for the synthesized compounds was carried out. In silico predictive analysis of potential protein targets, compliance with bioavailability criteria, and ADMET parameters was performed.

scholarly journals Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

Chemosensors ◽  
2021 ◽  
Vol 9 (6) ◽  
pp. 135
Author(s):  
Pattan-Siddappa Ganesh ◽  
Sang-Youn Kim ◽  
Savas Kaya ◽  
Rajae Salim ◽  
Ganesh Shimoga ◽  
...  
Keyword(s):  
Electrochemical Sensor ◽  
Carbon Paste Electrode ◽  
Quantum Chemical ◽  
Electrochemical Sensing ◽  
Quantum Chemical Modeling ◽  
Brilliant Blue ◽  
Carbon Paste ◽  
Chemical Modeling ◽  
The Real ◽  
Paste Electrode

To develop an electrochemical sensor for electroactive molecules, the choice and prediction of redox reactive sites of the modifier play a critical role in establishing the sensing mediating mechanism. Therefore, to understand the mediating mechanism of the modifier, we used advanced density functional theory (DFT)-based quantum chemical modeling. A carbon paste electrode (CPE) was modified with electropolymerization of brilliant blue, later employed for the detection of paracetamol (PA) and folic acid (FA). PA is an analgesic, anti-inflammatory and antipyretic prescription commonly used in medical fields, and overdose or prolonged use may harm the liver and kidney. The deficiency of FA associated with neural tube defects (NTDs) and therefore the quantification of FA are very essential to prevent the problems associated with congenital deformities of the spinal column, skull and brain of the fetus in pregnant women. Hence, an electrochemical sensor based on a polymerized brilliant blue-modified carbon paste working electrode (BRB/CPE) was fabricated for the quantification of PA and FA in physiological pH. The real analytical applicability of the proposed sensor was judged by employing it in analysis of a pharmaceutical sample, and good recovery results were obtained. The potential excipients do not have a significant contribution to the electro-oxidation of PA at BRB/CPE, which makes it a promising electrochemical sensing platform. The real analytical applicability of the proposed method is valid for pharmaceutical analysis in the presence of possible excipients. The prediction of redox reactive sites of the modifier by advanced quantum chemical modeling-based DFT may lay a new foundation for researchers to establish the modifier–analyte interaction mechanisms.

Quantum chemical modeling of superbase-catalyzed reactions of acetophenone and methyl mesityl ketone with acetylene

2017 ◽  
Vol 66 (12) ◽  
pp. 2227-2233 ◽  
Author(s):  
V. B. Kobychev ◽  
V. B. Orel ◽  
D. V. Zankov ◽  
N. M. Vitkovskaya ◽  
B. A. Trofimov
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Catalyzed Reactions

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

2007 ◽  
Vol 119 (3) ◽  
pp. 418-424 ◽  
Author(s):  
Flavio Lumento ◽  
Vinicio Zanirato ◽  
Stefania Fusi ◽  
Elena Busi ◽  
Loredana Latterini ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling

scholarly journals Quantum Chemical Modeling of the Effects of Hydrated Lime (Calcium Hydroxide) as a Filler in Bituminous Materials

ACS Omega ◽  
2021 ◽  
Vol 6 (4) ◽  
pp. 3130-3139
Author(s):  
Javier A. Grajales ◽  
Lisa M. Pérez ◽  
A. Paul Schwab ◽  
Dallas N. Little
Keyword(s):  
Calcium Hydroxide ◽  
Quantum Chemical ◽  
Hydrated Lime ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Bituminous Materials

Characterizing hydrogen and tetrel bonds in clusters of CO2 with carboxylic acids.

2021 ◽  
Author(s):  
Weixing Li ◽  
Sonia Melandri ◽  
Luca Evangelisti ◽  
Camilla Calabrese ◽  
Annalisa Vigorito ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Microwave Spectrum ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Tetrel Bonds

The interaction between carbon dioxide and planar carboxylic acids has been investigated through the analysis of the microwave spectrum of the acrylic acid·CO2 complex and quantum chemical modeling of the...

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