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Investigations substituent effect on structural, spectral and optical properties of phenylboronic acids
(2021)
Ortho- and para-substituent arylboronic acid are investigated. Geometric structure and structural proper- ties of these compounds are done. IR and NMR spectrum are calculated for the spectral characterizations. Contour ...
Experimental and in silico studies of dichloro- tetrakis (1H-pyrazole)-cobalt(II): Structural description, photoluminescent behavior and molecular docking
(2021)
A novel pyrazole-based Co(II) complex, namely dichloro-tetrakis(1H-pyrazole)-cobalt(II), was synthesized
and characterized. Its X-ray crystal structure showed that it crystallizes in the monoclinic C 2/ c space
group ...
Scale factor database for the vibration frequencies calculated in M06-2X, one of the DFT methods
(2021)
Vibrational scale factors were determined for the M06-2X method. The calculated scale factors were supported
statistically. The main objective is to determine the concordance between frequencies. Descriptive statistics ...
Ultrasonic-assisted cloud point microextraction and spectrophotometric determination of Ponceau 4R in various beverage samples using Non-ionic surfactant PONPE 7.5
(Taylor & Francis, 2021)
In the current study, a simple, cheap, and fast analytical procedure, termed ultrasonic-assisted cloud point microextraction (UA-CPME), combined with UV-VIS spectrophotometry, was developed for the pre-concentration and ...
pH-controlled charge transfer sensitive 2-aminobenzimidazole modified poly(styrene-co-maleic anhydride) copolymer for selective extraction, pre-concentration and determination of trace Hg2+ and CH3Hg+ in vinegar by combination of ultrasound assisted-cloud point extraction with UV-VIS spectrophotometry
(2022)
In this study, a separation/pre-concentration procedure, ultrasound assisted-cloud point extraction with modified
2-aminobenzimidazole (2-ABzI), was developed for the extraction of trace Hg2+ and CH3Hg+ and from
vinegar ...
Experimental and computational investigation of 3,5-di-tert-butyl-2-(((3-((2-morpholinoethyl)(pyridin-2-ylmethyl) amino) propyl)imino) methyl)phenol and related reduced form as an inhibitor for C-steel
(2022)
The effect of new compounds containing morpholine moiety including: 3,5-di-tert-butyl-2-(((3-((2-morpholinoethyl)(
pyridine-2-ylmethyl)amino)propyl)imino)methyl)phenol (L1) and its reduced form, 3,5-di-tert-butyl-2-(((3 ...
Synthesis, in silico and investigation of anti-breast cancer activity of new diphenyl urea derivatives: Experimental and computational study
(2022)
Cancer is a complex disease that requires multidisciplinary treatment. One of the most common cancers is breast cancer, and these cancers are usually estrogen receptor-positive. Today, chemotherapy, as well as surgery, has ...
Design and in silico study of the novel coumarin derivatives against SARS-CoV-2 main enzymes
(2022)
The novel coronavirus (SARS-CoV-2) causes severe acute respiratory syndrome and can be fatal. In particular,
antiviral drugs that are currently available to treat infection in the respiratory tract have been
experienced, ...
Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4 -fluorobenzophenone (FAB)
(2022)
In this work, synthesis, and crystal structure of molecule 2-amino-4 -fluorobenzophenone (FAB) is con- firmed by using FT-IR, FT-Raman, 1 H and 13 C NMR chemical shifts, compared with calculated parameters using B3LYP/ ...
Revealing the new structure of B8N8 nanocage and comparison of hydrogen storage capacity
(2022)
The new structure for B8N8 nanocage was revealed. This structure is completely different from the known
structure. The structural properties of investigated structures were investigated and compared with each other.
The ...
