The electronic effect of positively charged substituents on an aromatic ring: a 13cmr and theoretical study

Tetrahedron ◽  
1978 ◽  
Vol 34 (2) ◽  
pp. 193-196 ◽  
Author(s):  
Alfredo Ricci ◽  
Fernando Bernardi ◽  
Roberto Danieli ◽  
Dante Macciantelli ◽  
John H. Ridd
Keyword(s):  
Aromatic Ring ◽  
Electronic Effect ◽  
Theoretical Study ◽  
Positively Charged

Theoretical Study on the Interaction between Xenon and Positively Charged Silver Clusters in Gas Phase and on the (001) Chabazite Surface

2009 ◽  
Vol 113 (29) ◽  
pp. 12818-12825 ◽  
Author(s):  
Hoa G. Nguyen ◽  
Gabor Konya ◽  
Edward M. Eyring ◽  
Douglas B. Hunter ◽  
Thanh N. Truong
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Silver Clusters ◽  
Positively Charged

scholarly journals Influence of the Nucleophilic Ligand on the Reactivity of Carbonyl Rhenium(I) Complexes towards Methyl Propiolate: A Computational Chemistry Perspective

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4134
Author(s):  
Daniel Álvarez ◽  
Elena López-Castro ◽  
Arturo Guerrero ◽  
Lucía Riera ◽  
Julio Pérez ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Aromatic Ring ◽  
Theoretical Study ◽  
Methyl Substituent ◽  
Carbonyl Ligand ◽  
Amido Ligands ◽  
Bipy Ligand ◽  
Coupling Product ◽  
Methyl Propiolate ◽  
The One

A comparative theoretical study on the reactivity of the complexes [ReY(CO)3(bipy)] (Y = NH2, NHMe, NHpTol, OH, OMe, OPh, PH2, PHMe, PMe2, PHPh, PPh2, PMePh, SH, SMe, SPh; bipy = 2,2′-bipyridine) towards methyl propiolate was carried out to analyze the influence of both the heteroatom (N, O, P, S) and the alkyl and/or aryl substituents of the Y ligand on the nature of the product obtained. The methyl substituent tends to accelerate the reactions. However, an aromatic ring bonded to N and O makes the reaction more difficult, whereas its linkage to P and S favour it. On the whole, ligands with O and S heteroatoms seem to disfavour these processes more than ligands with N and P heteroatoms, respectively. Phosphido and thiolato ligands tend to yield a coupling product with the bipy ligand, which is not the general case for hydroxo, alcoxo or amido ligands. When the Y ligand has an O/N and an H atom the most likely product is the one containing a coupling with the carbonyl ligand, which is not always obtained when Y contains P/S. Only for OMe and OPh, the product resulting from formal insertion into the Re-Y bond is the preferred.

Understanding Stacking Interactions between an Aromatic Ring and Nucleobases in Aqueous Solution: Experimental and Theoretical Study

2016 ◽  
Vol 81 (15) ◽  
pp. 6505-6514 ◽  
Author(s):  
Evgeny A. Kataev ◽  
Tatiana A. Shumilova ◽  
Benjamin Fiedler ◽  
Tony Anacker ◽  
Joachim Friedrich
Keyword(s):  
Aqueous Solution ◽  
Aromatic Ring ◽  
Theoretical Study ◽  
Stacking Interactions

Theoretical Study of the Aliphatic-Chain Length’s Electronic Effect on the Corrosion Inhibition Activity of Methylimidazole-Based Ionic Liquids

2016 ◽  
Vol 55 (12) ◽  
pp. 3506-3516 ◽  
Author(s):  
Carolina Zuriaga-Monroy ◽  
Raúl Oviedo-Roa ◽  
Luisa E. Montiel-Sánchez ◽  
Araceli Vega-Paz ◽  
Jesús Marín-Cruz ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Corrosion Inhibition ◽  
Electronic Effect ◽  
Theoretical Study ◽  
Aliphatic Chain ◽  
Inhibition Activity

Theoretical study of the interaction between molecular hydrogen and [MC60]+ complexes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 27447-27451 ◽  
Author(s):  
Maitreyi Robledo ◽  
Sergio Díaz-Tendero ◽  
Fernando Martín ◽  
Manuel Alcamí
Keyword(s):  
Density Functional Theory ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Positively Charged

In this work we present a density functional theory study of the interaction between a positively charged exohedral metallofullerene and several hydrogen molecules.

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