Synthesis, Single Crystal (XRD), Spectral Characterization (FT-IR, FT-Raman, 1HNMR, 13CNMR, 119Sn NMR), Computational (DFT), Quantum Chemical Modeling and Anticancer Activity Studies of Di(p-Bromobenzyl) (Dibromo) (1, 10-Phenanthroline) Tin (IV) Complex

2021 ◽  
Author(s):  
A Latha ◽  
V Maheswari ◽  
K.P Manoj ◽  
N Elangovan ◽  
S Chandrasekar
Keyword(s):  
Single Crystal ◽  
Anticancer Activity ◽  
Quantum Chemical ◽  
Spectral Characterization ◽  
Quantum Chemical Modeling ◽  
Single Crystal Xrd ◽  
Chemical Modeling ◽  
119Sn Nmr ◽  
Ft Ir ◽  
Ft Raman

Quantum-chemical modeling, spectroscopic (FT-IR, excited states, UV/Vis, polarization, and Dichroism) studies of two new benzo[d]oxazole derivatives

2020 ◽  
Vol 1202 ◽  
pp. 127352 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Liudmila Filippovich ◽  
Radwan Alnajjar ◽  
Zanna Ihnatovich ◽  
...  
Keyword(s):  
Excited States ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Ft Ir ◽  
Oxazole Derivatives

Quantum chemical modeling of new derivatives of ( E,E )-azomethines: Synthesis, spectroscopic (FT-IR, UV/Vis, polarization) and thermophysical investigations

2017 ◽  
Vol 1137 ◽  
pp. 335-348 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Liudmila Filippovich ◽  
Dikusar Evgenij Anatol’evich ◽  
Hooriye Yahyaei
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Ft Ir ◽  
Derivatives Of

Quantum chemical modeling, synthesis, FT-IR, 1H NMR, 13C NMR and UV/Vis of new azomethine derivatives

2020 ◽  
Vol 1221 ◽  
pp. 128799
Author(s):  
Huo Erfu ◽  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Radwan Alnajjar ◽  
Lu Peng
Keyword(s):  
1H Nmr ◽  
13C Nmr ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Ft Ir

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.

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