Ammonia-modified Co(ii) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexes

2014 ◽  
Vol 16 (43) ◽  
pp. 24089-24098 ◽  
Author(s):  
Kinga Góra-Marek ◽  
Adam Stępniewski ◽  
Mariusz Radoń ◽  
Ewa Broclawik
Keyword(s):  
Charge Transfer ◽  
Ir Spectroscopy ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
No Adsorption ◽  
Chemical Modeling ◽  
Adsorption Complexes ◽  
Adsorbed Ammonia ◽  
Transfer Channels

IR spectroscopy and quantum chemical modeling (supplemented by the analysis of charge transfer channels between co-adsorbed ammonia and Co(ii)–NO adduct) show that donor NH3 co-ligands to cobalt cationic centers in zeolites strongly activate the N−O bond.

scholarly journals Quantum chemical modeling of adsorption complexes of fragment of poly(2 hydroxyethyl methacrylate) on silica surface

Surface ◽  
2016 ◽  
Vol 8(23) ◽  
pp. 78-84
Author(s):  
E. M. Demianenko ◽  
◽  
A. G. Grebenyuk ◽  
V. V. Lobanov ◽  
O. S. Kukolevska ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Silica Surface ◽  
Quantum Chemical Modeling ◽  
Hydroxyethyl Methacrylate ◽  
Chemical Modeling ◽  
Adsorption Complexes ◽  
Modeling Of Adsorption

Quantum chemical modeling of the olefin oxidation in the triplet state

2015 ◽  
Author(s):  
Sergey Plehovitch ◽  
Yuri Minasyan ◽  
Sergei Zelentsov
Keyword(s):  
Triplet State ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Olefin Oxidation

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 Analysis of the Vibrational Structure in the Phosphorescence Spectrum of C60

2001 ◽  
Vol 105 (40) ◽  
pp. 9123-9129 ◽  
Author(s):  
Maria Grazia Giuffreda ◽  
Fabrizia Negri ◽  
Giorgio Orlandi
Keyword(s):  
Quantum Chemical ◽  
Phosphorescence Spectrum ◽  
Vibrational Structure ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Modeling And Analysis
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