Exploiting non-covalent π interactions for catalyst design

AJ Neel, MJ Hilton, MS Sigman, FD Toste - Nature, 2017 - nature.com
Molecular recognition, binding and catalysis are often mediated by non-covalent interactions
involving aromatic functional groups. Although the relative complexity of these so-called π …

Noncovalent interactions in organocatalysis and the prospect of computational catalyst design

SE Wheeler, TJ Seguin, Y Guan… - Accounts of Chemical …, 2016 - ACS Publications
Conspectus Noncovalent interactions are ubiquitous in organic systems, and can play
decisive roles in the outcome of asymmetric organocatalytic reactions. Their prevalence …

Cation–π interactions in protein–ligand binding: theory and data-mining reveal different roles for lysine and arginine

K Kumar, SM Woo, T Siu, WA Cortopassi, F Duarte… - Chemical …, 2018 - pubs.rsc.org
We have studied the cation–π interactions of neutral aromatic ligands with the cationic
amino acid residues arginine, histidine and lysine using ab initio calculations, symmetry …

Understanding substituent effects in noncovalent interactions involving aromatic rings

SE Wheeler - Accounts of chemical research, 2013 - ACS Publications
Noncovalent interactions involving aromatic rings such as π-stacking, cation/π, and anion/π
interactions are central to many areas of modern chemistry. Decades of experimental …

Toward a more complete understanding of noncovalent interactions involving aromatic rings

SE Wheeler, JWG Bloom - The journal of physical chemistry A, 2014 - ACS Publications
Noncovalent interactions involving aromatic rings, which include π-stacking interactions,
anion-π interactions, and XH− π interactions, among others, are ubiquitous in chemical and …

The Cation–π Interaction in Small‐Molecule Catalysis

CR Kennedy, S Lin… - Angewandte Chemie …, 2016 - Wiley Online Library
Catalysis by small molecules (≤ 1000 Da, 10− 9 m) that are capable of binding and
activating substrates through attractive, noncovalent interactions has emerged as an …

Dispersion-corrected density functional theory for aromatic interactions in complex systems

S Ehrlich, J Moellmann, S Grimme - Accounts of chemical …, 2013 - ACS Publications
Aromatic interactions play a key role in many chemical and biological systems. However,
even if very simple models are chosen, the systems of interest are often too large to be …

On the importance and origin of aromatic interactions in chemistry and biodisciplines

KE Riley, P Hobza - Accounts of chemical research, 2013 - ACS Publications
Aromatic systems contain both σ-and π-electrons, which in turn constitute σ-and π-molecular
orbitals (MOs). In discussing the properties of these systems, researchers typically refer to …

Amide Effects in C−H Activation: Noncovalent Interactions with L‐Shaped Ligand for meta Borylation of Aromatic Amides

R Bisht, ME Hoque… - Angewandte Chemie …, 2018 - Wiley Online Library
A new concept for the meta‐selective borylation of aromatic amides is described. It has been
demonstrated that while esters gave para borylations, amides lead to meta borylations. For …

Aromatic interactions as control elements in stereoselective organic reactions

EH Krenske, KN Houk - Accounts of chemical research, 2013 - ACS Publications
This Account describes how attractive interactions of aromatic rings with other groups can
influence and control the stereoselectivity of many reactions. Recent developments in theory …