Experimental and theoretical investigations of the antioxidant activity of 2,2′‐methylenebis(4,6‐dialkylphenol) compounds
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DOI: 10.1002/aoc.3562
Abstract: The antioxidant activity of two primary antioxidants, 2,2′-methylenebis(4-methyl-6-tert-butylphenol) (MMBPH2) and 2,2′-methylenebis(4,6-di-tert-butylphenol) (MDBPH2), has been studied using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) method. The synthesized compounds have been successfully characterized systematically using elemental analyses, infrared, 1H NMR and… read more here.
Keywords: antioxidant activity; investigations antioxidant; theoretical investigations; experimental theoretical ... See more keywords
Experimental and theoretical studies of new Co(III) complexes of hydrazide derivatives proposed as multi‐target inhibitors of SARS‐CoV‐2
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DOI: 10.1002/aoc.6836
Abstract: Cobalt(III) complexes with Schiff base ligands derived from hydrazone, (HL 1 = (E)‐N′‐(3,5‐dichloro‐2‐hydroxybenzylidene)‐4‐hydroxybenzohydrazide, HL 2 = (E)‐N′‐(3,5‐dichloro‐2‐hydroxybenzylidene)‐4‐hydroxybenzohydrazide (3,5‐dibromo‐2‐hydroxybenzylidene), and HL 3 = (E)‐4‐hydroxy‐N′‐(2‐hydroxy‐3‐ethoxybenzylidene)benzohydrazide), were synthesized and characterized by elemental analysis, Fourier transform infrared (FT‐IR) spectroscopy, UV–Vis spectroscopy, and… read more here.
Keywords: experimental theoretical; iii complexes; spectroscopy; iii ... See more keywords
Experimental and theoretical rationalization for the base pairing abilities of inosine, guanosine, adenosine, and their corresponding 8‐oxo‐7,8‐dihydropurine, and 8‐bromopurine analogues within A‐form duplexes of RNA
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DOI: 10.1002/bip.23410
Abstract: Inosine is an important RNA modification, furthermore RNA oxidation has gained interest due, in part, to its potential role in the development/progression of disease as well as on its impact on RNA structure and function.… read more here.
Keywords: pairing abilities; corresponding oxo; base pairing; base ... See more keywords
Recent experimental and theoretical studies on protein crystallization
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DOI: 10.1002/crat.201600210
Abstract: Crystals are required to determine three-dimensional structures of proteins and other bio-molecules via X-ray diffraction. This is the prime cause for the keen interest in protein crystallization. Recently published experimental and theoretical studies on protein… read more here.
Keywords: theoretical studies; crystallization; studies protein; experimental theoretical ... See more keywords
An N‐heterocyclic Carbene TCNE Zwitterion: Experimental and Theoretical Study on its Formation and Reactivity
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DOI: 10.1002/ejoc.201601648
Abstract: A direct addition of tetracyanoethylene (TCNE) at the carbene center of 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene (IPr) has been successfully demonstrated. The IPr-TCNE adduct, zwitterion 1, clearly differs from the typical products of [2+1] cyclization obtained from the reaction… read more here.
Keywords: study; tcne; reactivity; carbene ... See more keywords
Experimental and Theoretical Study of the Ultrafast Dynamics of a Ni2 Dy2 -Compound in DMF After UV/Vis Photoexcitation.
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DOI: 10.1002/open.202200086
Abstract: Invited for this month's cover picture are the groups of Wolfgang Hübner (TU Kaiserslautern, Germany), Annie Powell (Karlsruhe Institut of Technology, Germany), and Andreas-Neil Unterreiner (Karlsruhe Institut of Technology, Germany). The cover picture shows the… read more here.
Keywords: ultrafast dynamics; ni2 dy2; experimental theoretical; theoretical study ... See more keywords
Experimental and Theoretical Study of Strong Low-Terahertz Absorption of Thymine
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DOI: 10.1007/s10762-017-0420-z
Abstract: The absorption coefficient of a nucleobase-thymine-in powder form was measured with terahertz spectroscopy in both frequency- and time-domain experiments. For frequencies below 3 THz, a strong signature was observed at 1.27 THz. Furthermore, molecular-dynamic simulations… read more here.
Keywords: absorption; theoretical study; experimental theoretical; study strong ... See more keywords
Experimental and Theoretical Study on Terahertz Absorption Characteristics and Spectral De-noising of Three Plant Growth Regulators
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DOI: 10.1007/s10762-018-0507-1
Abstract: Accurate identification of terahertz (THz) absorption peaks of biological macromolecules is of great significance in practical applications. In this work, the experimental and theoretical fundamentals of detecting three plant growth regulators (PGRs), including 6-Benzylaminopurine (6-BA),… read more here.
Keywords: absorption; three plant; growth regulators; spectral noising ... See more keywords
Photophysics of Dihydroquinazolinone Derivatives: Experimental and Theoretical Studies
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DOI: 10.1007/s10895-017-2051-0
Abstract: Herein, we report the synthesis of two dihydroquinazolinone derivative 2-(2-Hydroxy-naphthalen-1-yl)-2, 3-dihydro-1H-quinazolin-4-one (1) and 2-(3-Methyl-thiophen-2-yl)-2,3-dihydro-1H-quinazolin-4-one (2) by using 2-aminobenzamide, 2-hydroxybenzaldehyde and 3-methyl thiophene-2-carboxaldehyde. The synthesized compounds were characterized by 1H NMR, 13C NMR, FT-IR and its… read more here.
Keywords: theoretical studies; dihydroquinazolinone derivatives; photophysics dihydroquinazolinone; derivatives experimental ... See more keywords
Experimental, Theoretical, Characterization and TD-DFT Analysis of a Complex [Cu(CAP)2Cl2]
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DOI: 10.1007/s10904-018-0822-y
Abstract: The present paper work investigates a new complex bis (4-amino-2-chloropyridinium) dichlorocuprate(II) with the formula [Cu(C5H5ClN2)2Cl2] abbreviated as [Cu(CAP)2Cl2]. The sample was characterized by X-ray diffraction, Hirshfeld surface analysis, thermal analysis, FT-IR, FT-Raman and CP/MAS-NMR spectroscopy… read more here.
Keywords: cap 2cl2; analysis; characterization dft; experimental theoretical ... See more keywords
Thermochemistry of drugs: experimental and theoretical study of analgesics
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DOI: 10.1007/s11224-018-1188-z
Abstract: Acetanilides are broadly used in the pharmaceutical industry. Thermochemical data on vapor pressures, solid-gas, liquid-gas, and solid-liquid phase transitions, as well as on enthalpies of formation of substituted acetanilides have been collected and evaluated with… read more here.
Keywords: thermochemistry drugs; theoretical study; substituted acetanilides; drugs experimental ... See more keywords