scholarly journals A theoretical study of X-H∙∙∙π and X∙∙∙π interactions in the complexes of furan, thiophene, pyrrole and hydrogen halides

2020 ◽  
Vol 58 (2) ◽  
pp. 151-156
Author(s):  
Do Thi Hong Le ◽  
Nguyen Ngoc Tri ◽  
Nguyen Thi Hong Man ◽  
Nguyen Tien Trung
Keyword(s):  
Theoretical Study ◽  
Hydrogen Halides ◽  
Π Interactions

Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)2and (HF)2additions to ethylene

1987 ◽  
Vol 8 (4) ◽  
pp. 481-488 ◽  
Author(s):  
Carmen Clavero ◽  
Miquel Duran ◽  
Agustí Lledós ◽  
Oscar N. Ventura ◽  
Juan Bertrán
Keyword(s):  
Theoretical Study ◽  
Hydrogen Halides

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

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.

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.

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

The influence of cation–π and anion–π interactions on some NMR data of s-triazine…HF hydrogen bonding: A theoretical study

2013 ◽  
Vol 588 ◽  
pp. 31-36 ◽  
Author(s):  
Hamid Reza Masoodi ◽  
Sotoodeh Bagheri ◽  
Marziyeh Mohammadi ◽  
Mohammad Zakarianezhad ◽  
Batoul Makiabadi
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Π Interactions ◽  
Nmr Data
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