scholarly journals Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives

ACS Omega ◽  
2017 ◽  
Vol 2 (5) ◽  
pp. 1746-1749 ◽  
Author(s):  
Halina Szatylowicz ◽  
Tomasz Siodła ◽  
Tadeusz M. Krygowski
Keyword(s):  
Quantum Chemical ◽  
Substituent Effect ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling

scholarly journals Most of the field/inductive substituent effect works through the bonds

2019 ◽  
Vol 25 (12) ◽  
Author(s):  
Halina Szatylowicz ◽  
Anna Jezuita ◽  
Krzysztof Ejsmont ◽  
Tadeusz M. Krygowski
Keyword(s):  
Electronic Structure ◽  
Active Region ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Inductive Effect ◽  
Quantum Chemical Modeling ◽  
Interaction Energies ◽  
Chemical Modeling ◽  
Strength Of Interaction ◽  
Central Carbon

AbstractAn application of the quantum chemical modeling allowed to investigate the nature of the field/inductive substituent effect (SE). For this purpose, series of X-tert-butyl···tert-butane (TTX) complexes (where X = NMe2, NH2, OH, OMe, Me, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, NO2, NO) were studied. A starting distance between central carbon atoms in substituted and unsubstituted fragments of TTX, dC1–C4, was the same as the distance C1–C4 in X-substituted bicyclo[2.2.2]octane (BCO), where the SE acts both via bonds and via space. A strength of interaction between substituted and unsubstituted components of TTX was described by deformation and interaction energies. The substituent effect on electronic structure through the bonds and the space was characterized using charge of the substituent active region (cSAR) approach. The comparison of the SE characteristics obtained for alicyclic BCO and for TTX complexes document a significantly stronger field/inductive effect through bonds than through space.

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
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