Quantum-chemical modeling of energy parameters and vibrational spectra of chain and cyclic clusters of monohydric alcohols

2014 ◽  
Vol 378 (28-29) ◽  
pp. 1937-1944 ◽  
Author(s):  
P. Golub ◽  
I. Doroshenko ◽  
V. Pogorelov
Keyword(s):  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Energy Parameters ◽  
Monohydric Alcohols

scholarly journals Quantum-Chemical Modeling of the Efficiency of Using Polymers in Interface Structures

2020 ◽  
pp. 31-40
Author(s):  
Luiza Kalimullina ◽  
Alexey Lachinov ◽  
Galiya Baybulova ◽  
Azat Yusupov ◽  
Kian Mukhammadamin
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Modeling ◽  
Maximum Deviation ◽  
Chemical Modeling ◽  
Energy Parameters ◽  
Polymer Interface ◽  
Interface Structures ◽  
Metal Polymer

In this work, a quantum-chemical analysis of the effectiveness of the use of polyarylenephthalides in interface structures is carried out. Quantum chemical calculations are performed for molecular systems, which are model polymer systems of the polyarylene class — polyarylenephthalides. In total, 9 representatives of this class of compounds are considered. Quantum chemical calculations are performed for all molecules using the density functional theory method B3LYP/6-31 +G(d) and such energy parameters as the total energies of the molecules and their negative and positive ions in molecular and optimized ionic geometries; energies of occupied and vacant molecular orbitals; the values of vertical and adiabatic electron affinity and ionization potential, as well as the dipole moment are theoretically estimated. In this paper, the authors propose an algorithm for processing the results of quantum-chemical calculations based on the analysis of the energy characteristics of the polymer monomer unit, which makes it possible to reveal a certain relationship between the chemical structure of the organic compound and the electronic properties of the metal/polymer interface. The proposed algorithm makes it possible to identify areas of maximum deviation of energy parameters and specific compounds that are of interest for the formation of heterostructures. The correlation of the results obtained using the methods of quantum chemical modeling with the experimental results on the determination of potential barriers at the metal/polymer interface and conductivity along the polymer/polymer interface is shown.

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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