scholarly journals Enhancement of the physicochemical properties of [Pt(dien)(nucleobase)]2+ for HIVNCp7 targeting

2017 ◽  
Vol 8 (2) ◽  
pp. 1269-1281 ◽  
Author(s):  
S. D. Tsotsoros ◽  
P. B. Lutz ◽  
A. G. Daniel ◽  
E. J. Peterson ◽  
R. E. F. de Paiva ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Lewis Acid ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Rna Interaction

Building from tryptophan to the tryptophan-containing HIV Nucleocapsid 7 (HIVNCp7) protein we combine biophysical and computational studies to enhance stacking interactions of purines through platination. The incorporation into a weak Lewis acid electrophile, [Pt(dien)(Nucleobase)]2+ may lead to disruption of the HIVNCp7-RNA interaction.

Computational studies on the Rh-catalyzed carboxylation of a C(sp2)–H bond using CO2

2017 ◽  
Vol 7 (16) ◽  
pp. 3539-3545 ◽  
Author(s):  
Xiangying Lv ◽  
Linhui Zhang ◽  
Beibei Sun ◽  
Zhi Li ◽  
Yan-Bo Wu ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Computational Studies ◽  
Agostic Interaction

CO2 insertion is facilitated by the critical effects of a Lewis acid and an agostic interaction.

Conformational behavior and stacking interactions of contorted polycyclic aromatics

2017 ◽  
Vol 19 (28) ◽  
pp. 18186-18193 ◽  
Author(s):  
Yanfei Guan ◽  
Matthew L. Jones ◽  
Alyssa E. Miller ◽  
Steven E. Wheeler
Keyword(s):  
Conformational Behavior ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Polycyclic Aromatics

Computational studies of non-covalent dimers of saddle-shaped molecules unveil widely varying conformations and stacking configurations.

Computational Studies on the BF3-Catalyzed Cycloaddition of Furan with Methyl Vinyl Ketone:  A New Look at Lewis Acid Catalysis

2000 ◽  
Vol 65 (20) ◽  
pp. 6613-6619 ◽  
Author(s):  
Martín Avalos ◽  
Reyes Babiano ◽  
José L. Bravo ◽  
Pedro Cintas ◽  
José L. Jiménez ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Acid Catalysis ◽  
Vinyl Ketone ◽  
Methyl Vinyl Ketone ◽  
Computational Studies ◽  
Lewis Acid Catalysis ◽  
Methyl Vinyl ◽  
New Look

scholarly journals Coordination Behavior of [Cp″2Zr(µ1:1-As4)] towards Lewis Acids

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2966
Author(s):  
Veronika Heinl ◽  
Gábor Balázs ◽  
Sarah Koschabek ◽  
Maria Eckhardt ◽  
Martin Piesch ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Lewis Acid ◽  
Reaction Temperature ◽  
Lewis Acids ◽  
Computational Studies ◽  
Coordination Modes ◽  
Coordination Numbers ◽  
Coordination Behavior

The functionalization of the arsenic transfer reagent [Cp″2Zr(η1:1-As4)] (1) focuses on modifying its properties and enabling a broader scope of reactivity. The coordination behavior of 1 towards different Lewis-acidic transition metal complexes and main group compounds is investigated by experimental and computational studies. Depending on the steric requirements of the Lewis acids and the reaction temperature, a variety of new complexes with different coordination modes and coordination numbers could be synthesized. Depending on the Lewis acid (LA) used, a mono-substitution in [Cp″2Zr(µ,η1:1:1:1-As4)(LA)] (LA = Fe(CO)4 (4); B(C6F5)3 (7)) and [Cp″2Zr(µ,η3:1:1-As4)(Fe(CO)3)] (5) or a di-substitution [Cp″2Zr(µ3,η1:1:1:1-As4)(LA)2] (LA = W(CO)5 (2); CpMn(CO)2 (3); AlR3 (6, R = Me, Et, iBu)) are monitored. In contrast to other coordination products, 5 shows an η3 coordination in which the butterfly As4 ligand is rearranged to a cyclo-As4 ligand. The reported complexes are rationalized in terms of inverse coordination.

Secondary stereocontrolling interactions in chiral Brønsted acid catalysis: study of a Petasis–Ferrier-type rearrangement catalyzed by chiral phosphoric acids

2014 ◽  
Vol 5 (9) ◽  
pp. 3515-3523 ◽  
Author(s):  
Kyohei Kanomata ◽  
Yasunori Toda ◽  
Yukihiro Shibata ◽  
Masahiro Yamanaka ◽  
Seiji Tsuzuki ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Phosphoric Acid ◽  
Acid Catalysis ◽  
Computational Studies ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed ◽  
Chiral Bronsted Acid ◽  
Phosphoric Acids

Guided by computational studies, the involvement of non-classical C–H⋯O hydrogen bonds and π–π stacking interactions were found to be crucial for high stereocontrol in a chiral phosphoric acid-catalyzed reaction.

Synergy between experimental and computational studies of aromatic stacking interactions

2017 ◽  
Vol 15 (7) ◽  
pp. 1554-1564 ◽  
Author(s):  
Jung wun Hwang ◽  
Ping Li ◽  
Ken D. Shimizu
Keyword(s):  
Computational Studies ◽  
Stacking Interactions ◽  
Aromatic Stacking

This review highlights the synergetic exchange of ideas and results between experimental and theoretical chemistsen routeto the better understanding of aromatic stacking interactions.

Lewis Acid Coordination Redirects S-Nitrosothiol Reduction

2020 ◽  
Author(s):  
Valiallah Hosseininasab ◽  
Alison C. McQuilken ◽  
Abolghasem (Gus) Bakhoda ◽  
Jeffery A. Bertke ◽  
Qadir K. Timerghazin ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Lewis Acids ◽  
Reduction Potential ◽  
Chemical Reduction ◽  
Physiological Responses ◽  
Outer Sphere ◽  
Intramolecular Electron Transfer ◽  
Computational Studies ◽  
Reduction Potentials ◽  
Initial Reduction

<i>S</i>-Nitrosothiols (RSNOs) serve as air-stable reservoirs for nitric oxide in biology and are responsible for a myriad of physiological responses. While copper enzymes promote NO release from RSNOs by serving as Lewis acids capable of intramolecular electron-transfer, redox innocent Lewis acids separate these two functions to reveal the effect of coordination on structure and reactivity. The synthetic Lewis acid B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> coordinates to the RSNO oxygen atom in adducts RSNO-B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>, leading to profound changes in the RSNO electronic structure and reactivity. Although RSNOs possess relatively negative reduction potentials (-1.0 to -1.1 vs. NHE), B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> coordination increases their reduction potential by over 1 V into the physiologically accessible +0.1 V vs. NHE. Outer-sphere chemical reduction results in formation of the Lewis acid stabilized hyponitrite dianion <i>trans</i>-[LA–O–N=N–O–LA]<sup>2–</sup> (LA = B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>) that releases N<sub>2</sub>O upon acidification. Mechanistic and computational studies support initial reduction to the [RSNO-B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>]<sup>•/- </sup>radical-anion susceptible to N-N coupling prior to loss of RSSR.

ChemInform Abstract: Computational Studies on the BF3-Catalyzed Cycloaddition of Furan with Methyl Vinyl Ketone: A New Look at Lewis Acid Catalysis.

ChemInform ◽  
2001 ◽  
Vol 32 (4) ◽  
pp. no-no
Author(s):  
Martin Avalos ◽  
Reyes Babiano ◽  
Jose L. Bravo ◽  
Pedro Cintas ◽  
Jose L. Jimenez ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Acid Catalysis ◽  
Vinyl Ketone ◽  
Methyl Vinyl Ketone ◽  
Computational Studies ◽  
Lewis Acid Catalysis ◽  
Methyl Vinyl ◽  
New Look

Cyanide and Azide Anion Complexation by a Bidentate Stibonium-Borane Lewis Acid

2014 ◽  
Vol 69 (11-12) ◽  
pp. 1199-1205 ◽  
Author(s):  
Casey R. Wade ◽  
François P. Gabbaï
Keyword(s):  
Lewis Acid ◽  
Lewis Acids ◽  
Natural Bond Orbital ◽  
Orbital Method ◽  
Computational Studies ◽  
Cyanide Complex ◽  
Acid Anion ◽  
Anion Complexation ◽  
Azide Ligand ◽  
Complex Features

Abstract Our ongoing interest in the chemistry of polyfunctional Lewis acids has led us to investigate the reaction of the stibonium-borane [o-(Ph2MeSb)(Mes2B)C6H4]+ (1+) with cyanide and azide, two toxic anions. Both anions react with 1+ to afford the corresponding neutral complexes 1-CN and 1-N3. Structural and computational studies show that the coordinated anion interacts with both the boron and antimony atoms of the bidentate Lewis acid. While the azide complex features a typical κ2N1 : N1 bridging azide ligand, the cyanide complex possesses a cyanoborate moiety whose cyanide interacts side-on with the stibonium center. The Lewis acid-anion interactions observed in these complexes have also been studied computationally using the Natural Bond Orbital method

scholarly journals Relationship between Acidity and Activity on Propane Conversion over Metal-Modified HZSM-5 Catalysts

Catalysts ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1138
Author(s):  
Hao Zhou ◽  
Fucan Zhang ◽  
Keming Ji ◽  
Junhua Gao ◽  
Ping Liu ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Lewis Acid ◽  
Systematic Study ◽  
Acid Sites ◽  
Propane Conversion ◽  
Lewis Acid Sites ◽  
High Olefin ◽  
27Al Mas Nmr ◽  
Strong Acidity ◽  
Olefin Selectivity

A systematic study of the comparative performances of different metal-impregnated HZSM-5 catalysts (Zn, Ga, Mo, Co, and Zr) for propane conversion is presented. The physicochemical properties of catalysts were characterized by means of XRD, BET, SEM, TEM, FTIR, XPS, 27Al MAS NMR, NH3-TPD and Py-FTIR. It was found that the acidities of the catalysts were significantly influenced by loading metal. More specifically, Mo-, Co- or Zr-modified catalysts showed a large metal size and low acidic density, resulting high olefin selectivity, while Zn- or Ga-modified catalysts maintained their small metal size and acidic density, and mainly reduced B/L due to the Lewis acid sites created by Zn or Ga species, resulting in high aromatics selectivity. Experimental results also showed that there is a balance between metals size and medium and strong acidity on propane conversion. Moreover, based on the different acidity of metal-modified HZSM-5 catalysts, the mechanism of propane conversion was also discussed.

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