A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation–π interaction

2017 ◽  
Vol 19 (16) ◽  
pp. 10543-10553 ◽  
Author(s):  
Jorge A. Carrazana-García ◽  
Enrique M. Cabaleiro-Lago ◽  
Jesús Rodríguez-Otero
Keyword(s):  
Theoretical Study ◽  
Π Interactions ◽  
Aromatic Systems

Cation–π interactions in curved aromatic systems are not controlled by electrostatics; induction and dispersion dominate in most cases studied.

Influence of N-heteroaromatic π–π stacking on supramolecular assembly and coordination geometry; effect of a single-atom change in the ligand

2015 ◽  
Vol 44 (12) ◽  
pp. 5488-5502 ◽  
Author(s):  
Hamid Reza Khavasi ◽  
Bahareh Mir Mohammad Sadegh
Keyword(s):  
Coordination Compounds ◽  
Crystal Packing ◽  
Supramolecular Assembly ◽  
Single Atom ◽  
Coordination Geometry ◽  
Geometry Effect ◽  
Π Interactions ◽  
Π Stacking ◽  
Nitrogen Heteroatom ◽  
Aromatic Systems

A study on how the polarization of aromatic systems, through the introduction of a nitrogen heteroatom, affects the π–π interactions and crystal packing of mercury coordination compounds.

A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyr­imidine) Salts

2007 ◽  
Vol 2007 (35) ◽  
pp. 5821-5825 ◽  
Author(s):  
Angel Garcia-Raso ◽  
Francisca M. Albertí ◽  
Juan J. Fiol ◽  
Andrés Tasada ◽  
Miquel Barceló-Oliver ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Π Interactions

Cation–π vs. π–π interactions: Complexes of 2-pyridinylguanidinium derivatives and aromatic systems

2012 ◽  
Vol 998 ◽  
pp. 64-73 ◽  
Author(s):  
Brendan Kelly ◽  
Goar Sánchez-Sanz ◽  
Fernando Blanco ◽  
Isabel Rozas
Keyword(s):  
Π Interactions ◽  
Aromatic Systems

Mutual Influence between Halogen Bonds and Cation-π Interactions: A Theoretical Study

ChemPhysChem ◽  
2012 ◽  
Vol 13 (8) ◽  
pp. 2154-2161 ◽  
Author(s):  
Yunxiang Lu ◽  
Yingtao Liu ◽  
Haiying Li ◽  
Xiang Zhu ◽  
Honglai Liu ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Mutual Influence ◽  
Halogen Bonds ◽  
Π Interactions

scholarly journals Can lone pair-π and cation-π interactions coexist? A theoretical study

2011 ◽  
Vol 9 (1) ◽  
pp. 25-34 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere Deyà
Keyword(s):  
Interaction Potential ◽  
Theoretical Study ◽  
Noncovalent Interactions ◽  
Lone Pair ◽  
Geometric Features ◽  
Aromatic Rings ◽  
Partition Scheme ◽  
Π Interactions ◽  
Cooperativity Effects ◽  
Structural Database

AbstractThe interplay between two important noncovalent interactions involving different aromatic rings is studied by means of ab initio calculations (MP2/6-31++G**) computing the non-additivity energies. In this study we demonstrate the existence of cooperativity effects when cation-π and lone pair-π interactions coexist in the same system. These effects are studied theoretically using energetic and geometric features of the complexes. In addition we use Bader’s theory of atoms-in-molecules and Molecular Interaction Potential with polarization (MIPp) partition scheme to characterize the interactions. Experimental evidence for this combination of interactions has been obtained from the Cambridge Structural Database.

Anion–π Interactions in Light‐Induced Reactions: Role in the Amidation of (Hetero)aromatic Systems with Activated N ‐Aryloxyamides

2019 ◽  
Vol 25 (50) ◽  
pp. 11785-11790 ◽  
Author(s):  
Laura Buglioni ◽  
Marco M. Mastandrea ◽  
Antonio Frontera ◽  
Miquel A. Pericàs
Keyword(s):  
Π Interactions ◽  
Aromatic Systems

A theoretical study on unusual intermolecular T-shaped X–H...π interactions between the singlet state HB=BH and HF, HCl, HCN or H2C2

2008 ◽  
Vol 15 (5) ◽  
pp. 515-523 ◽  
Author(s):  
Fu-de Ren ◽  
Duan-lin Cao ◽  
Wen-liang Wang ◽  
Jun Ren ◽  
Su-qing Hou ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Singlet State ◽  
Π Interactions

Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects

2013 ◽  
Vol 588 ◽  
pp. 47-50 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Parvin Esmailpour ◽  
Fariba Mohammadian-Sabet ◽  
Mohammad Solimannejad
Keyword(s):  
Theoretical Study ◽  
Halogen Bond ◽  
Π Interactions
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