Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04944-5
Abstract: The regium-π stacking interactions in the Au6···PhX (X = H, CH3, OH, OCH3, NH2, F, Cl, Br, CN, NO2) complexes are studied using quantum chemical methods. The present study focuses on the different effects of electron-donating and… read more here.
Keywords: stacking interactions; substituted benzene; au6 cluster; substituent effects ... See more keywords
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2− clusters
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04980-1
Abstract: In this study, we provide a theoretical evaluation of relative stabilities and electronic structure for [BnXn]2− clusters (n = 10, 12, 13, 14, 15, 16). Structural and electronic characteristics of [BnXn]2− clusters are examined by comparison with… read more here.
Keywords: bnxn clusters; substituent effects; electronic structure; relative stabilities ... See more keywords
Unexpected substituent’s effects on catalytic activity in the ring-opening polymerization of ε-CL and δ-VL catalyzed by β-pyridyl-enamino Al complexes
Sign Up to like & getrecommendations! Published in 2020 at "European Polymer Journal"
DOI: 10.1016/j.eurpolymj.2020.109626
Abstract: Abstract This contribution illustrates the significant influence of the Al-catalyzed e-caprolactone (e-CL) and δ-valerolactone (δ-VL) ring-opening polymerizations. A series of β-pyridyl-enamino aluminum complexes [AlLMe2] 1–6 {L = [(2-C5H4N)-C(H) C(Ph) N(Ar) ], Ar = C6H5 (1), 2,6-Me2C6H3 (2), 2,6-Et2C6H3 (3),… read more here.
Keywords: pyridyl enamino; ring opening; polymerization; substituent effects ... See more keywords
Computational study of substituent effects on the physicochemical properties and chemical reactivity of selected antiparasitic 5-nitrofurans
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.06.089
Abstract: Abstract American Trypanosomiasis is a disease caused by the protozoan parasite Trypanosoma cruzi agent. Nifurtimox and benznidazole are effective drugs in the acute phase; however, are toxic and have adverse effects. Nonetheless, the nitroheterocycles are… read more here.
Keywords: physicochemical properties; substituent effects; reactivity; properties chemical ... See more keywords
Substituent effects on the isomerization of hydrazone switches driven by the intramolecular hydrogen bond
Sign Up to like & getrecommendations! Published in 2019 at "Tetrahedron"
DOI: 10.1016/j.tet.2019.06.022
Abstract: Abstract In this work, the substituent effects on hydrogen bonding in one kind of hydrazone-based switch are revealed. The E/Z isomerization ratios of these hydrazones and their intramolecular hydrogen bond strengths in the Z form… read more here.
Keywords: substituent effects; intramolecular hydrogen; hydrogen bond; hydrazone ... See more keywords
Peroxidase versus Peroxygenase Activity: Substrate Substituent Effects as Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase.
Sign Up to like & getrecommendations! Published in 2018 at "Biochemistry"
DOI: 10.1021/acs.biochem.8b00540
Abstract: The dehaloperoxidase-hemoglobin (DHP) from the terebellid polychaete Amphitrite ornata is a multifunctional hemoprotein that catalyzes the oxidation of a wide variety of substrates, including halo/nitrophenols, haloindoles, and pyrroles, via peroxidase and/or peroxygenase mechanisms. To probe… read more here.
Keywords: peroxidase; multifunctional catalytic; substituent effects; substrate substituent ... See more keywords
Pd(II) Complexes with Pyridine Ligands: Substituent Effects on the NMR Data, Crystal Structures, and Catalytic Activity
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.2c01996
Abstract: A wide range of functionalized pyridine ligands have been employed to synthesize a variety of Pd(II) complexes of the general formulas [PdL4](NO3)2 and [PdL2Y2], where L = 4-X-py and Y = Cl– or NO3–. Their… read more here.
Keywords: ligands substituent; effects nmr; chemistry; complexes pyridine ... See more keywords
Enhancing a Molecular Electrocatalyst's Activity for CO2 Reduction by Simultaneously Modulating Three Substituent Effects.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c09357
Abstract: The electrocatalytic activity for CO2 reduction is greatly enhanced for Co complexes with pyridyldiimine-based ligands through the stepwise integration of three synergistic substituent effects: extended conjugation, electron-withdrawing ability, and intramolecular electrostatic effects. The stepwise incorporation… read more here.
Keywords: substituent effects; co2 reduction; activity; activity co2 ... See more keywords
A probe of steric ligand substituent effects on the spin crossover of Fe(II) complexes
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry frontiers"
DOI: 10.1039/c7qi00347a
Abstract: Identifying and quantifying the individual factors affecting the temperature and properties of the spin crossover in transition metal complexes is a challenging task, because many variables are involved. While the most decisive factor is the… read more here.
Keywords: ligand substituent; 3bpp clo4; spin crossover; substituent effects ... See more keywords
Substituent effects of AIE-active α-cyanostilbene-containing triphenylamine derivatives on electrofluorochromic behavior.
Sign Up to like & getrecommendations! Published in 2019 at "Nanoscale"
DOI: 10.1039/c9nr02692d
Abstract: Four aggregation-induced emission (AIE)- and electro-active cyanostilbene-based triphenylamine-containing derivatives with different substituents were synthesized to investigate their effects on the photoluminescence properties and electrochromic (EC) and electrofluorochromic (EFC) behavior of gel-type electrochromic devices (ECDs). The… read more here.
Keywords: effects aie; active cyanostilbene; aie active; substituent effects ... See more keywords
Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7-arlstyrylimidazo[1,2-A]pyridine: spectroscopic and computational methods
Sign Up to like & getrecommendations! Published in 2018 at "Physical Sciences Reviews"
DOI: 10.1515/psr-2018-0032
Abstract: Abstract Effects of alkylamino and bromo substituents on imidazo[1,2-a]pyridines containing donor-π-acceptor type groups were comprehensively investigated for their linear and nonlinear optical properties by solvatochromic and DFT (CAM-B3LYP and BHandHLYP) methods. The difference between the… read more here.
Keywords: linear nonlinear; pyridine; optical properties; substituent effects ... See more keywords