A computational study of cobalt-catalyzed C–H iodination reactions using a bidentate directing group with molecular iodine

2019 ◽  
Vol 6 (4) ◽  
pp. 537-543 ◽  
Author(s):  
Ken Yamazaki ◽  
Yadagiri Kommagalla ◽  
Yusuke Ano ◽  
Naoto Chatani
Keyword(s):  
Computational Study ◽  
Molecular Iodine ◽  
Directing Group ◽  
Computational Methodology

A computational methodology was used to collect detailed mechanistic information on the cobalt-catalyzed C–H iodination of aromatic amides with molecular iodine using an N,N′-bidentate directing group.

Using a traceless directing group for the silver-mediated synthesis of 3-trifluoromethylpyrazoles: a computational study on the mechanism and origins of regioselectivity

2018 ◽  
Vol 5 (23) ◽  
pp. 3374-3381 ◽  
Author(s):  
Feiyun Jia ◽  
Jiewei Luo ◽  
Bo Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
One Pot ◽  
Functional Theory ◽  
One Pot Synthesis ◽  
Directing Group

The silver-mediated one-pot synthesis of 3-trifluoromethylpyrazoles using a traceless directing group was investigated by density functional theory (DFT) calculations.

Chameleon-like Behavior of the Directing Group in the Rh(III)-Catalyzed Regioselective C–H Amidation of Indole: An Experimental and Computational Study

ACS Catalysis ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 10233-10244 ◽  
Author(s):  
Jinquan Zhang ◽  
Hujun Xie ◽  
Huajian Zhu ◽  
Shuaizhong Zhang ◽  
Madhava Reddy Lonka ◽  
...  
Keyword(s):  
Computational Study ◽  
Directing Group

Computational Study of Association of Dihydroxybenzoic Acids in Solution: Testing the Molecular Self-Association Computational Methodology for Formation of Binary Systems

2020 ◽  
Vol 850 ◽  
pp. 207-212
Author(s):  
Aija Trimdale ◽  
Agris Bērziņš
Keyword(s):  
Dft Calculations ◽  
Binary Systems ◽  
Computational Study ◽  
Free Energies ◽  
Computational Methodology ◽  
Multiple Environments ◽  
Self Association ◽  
Solvent Molecules

Already validated methodology for self-association in solutions were used to evaluate if this method could also be used in other studies regarding association in solution. Three isomeric dihydroxybenzoic acids were used to calculate Gibbs free energies of association for homodimers, heterotetramers and associates with solvent molecules by using DFT calculations in multiple environments and having different conformations.

scholarly journals The mechanism of directed Ni(ii)-catalyzed C–H iodination with molecular iodine

2018 ◽  
Vol 9 (5) ◽  
pp. 1144-1154 ◽  
Author(s):  
Brandon E. Haines ◽  
Jin-Quan Yu ◽  
Djamaladdin G. Musaev
Keyword(s):  
Computational Study ◽  
Molecular Iodine

This computational study reveals electrophilic cleavage pathways for substrates with N,N-bidentate directing centers in Ni(ii)-catalyzed C–H iodination with molecular iodine.

scholarly journals A computational study on the identity of the active catalyst structure for Ru(ii) carboxylate assisted C–H activation in acetonitrile

2019 ◽  
Vol 17 (27) ◽  
pp. 6678-6686
Author(s):  
Claire L. McMullin ◽  
Nasir A. Rajabi ◽  
James S. Hammerton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Thermal Effects ◽  
Density Functional ◽  
Active Catalyst ◽  
Computational Study ◽  
Functional Theory ◽  
Catalyst Structure ◽  
Directing Group

Density Functional Theory (DFT) calculations using a consistent methodology accounting for solvation, dispersion and thermal effects have been used to study C–H activation of the simple directing group substrate 2-phenylpyridine (a-H).

Molecular iodine synergized and sensitized neuroblastoma cells to the antineoplastic effect of ATRA

2020 ◽  
Vol 27 (12) ◽  
pp. 699-710
Author(s):  
Irasema Mendieta ◽  
Gabriel Rodríguez-Gómez ◽  
Bertha Rueda-Zarazúa ◽  
Julia Rodríguez-Castelán ◽  
Winniberg Álvarez-León ◽  
...  
Keyword(s):  
Residual Disease ◽  
Neuroblastoma Cells ◽  
Survivin Expression ◽  
Body Weight Loss ◽  
Immunohistochemical Analysis ◽  
Molecular Iodine ◽  
Tyrosine Kinase Receptor ◽  
Adjuvant Effect

Neuroblastoma (NB) is the most common solid childhood tumor, and all-trans retinoic acid (ATRA) is used as a treatment to decrease minimal residual disease. Molecular iodine (I2) induces differentiation and/or apoptosis in several neoplastic cells through activation of PPARγ nuclear receptors. Here, we analyzed whether the coadministration of I2 and ATRA increases the efficacy of NB treatment. ATRA-sensitive (SH-SY5Y), partially-sensitive (SK-N-BE(2)), and non-sensitive (SK-N-AS) NB cells were used to analyze the effect of I2 and ATRA in vitro and in xenografts (Foxn1 nu/nu mice), exploring actions on cellular viability, differentiation, and molecular responses. In the SH-SY5Y cells, 200 μM I2 caused a 100-fold (0.01 µM) reduction in the antiproliferative dose of ATRA and promoted neurite extension and neural marker expression (tyrosine hydroxylase (TH) and tyrosine kinase receptor alpha (Trk-A)). In SK-N-AS, the I2 supplement sensitized these cells to 0.1 μM ATRA, increasing the ATRA-receptor (RARα) and PPARγ expression, and decreasing the Survivin expression. The I2 supplement increased the mitochondrial membrane potential in SK-N-AS suggesting the participation of mitochondrial-mediated mechanisms involved in the sensibilization to ATRA. In vivo, oral I2 supplementation (0.025%) synergized the antitumor effect of ATRA (1.5 mg/kg BW) and prevented side effects (body weight loss and diarrhea episodes). The immunohistochemical analysis showed that I2 supplementation decreased the intratumoral vasculature (CD34). We suggest that the I2 + ATRA combination should be studied in preclinical and clinical trials to evaluate its potential adjuvant effect in addition to conventional treatments.

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