Energetic Effects between Halogen Bonds and Anion-π or Lone Pair-π Interactions: A Theoretical Study

2012 ◽  
Vol 116 (10) ◽  
pp. 2591-2597 ◽  
Author(s):  
Yunxiang Lu ◽  
Yingtao Liu ◽  
Haiying Li ◽  
Xiang Zhu ◽  
Honglai Liu ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Lone Pair ◽  
Halogen Bonds ◽  
Π Interactions

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.

Structural Competition between Halogen Bonds and Lone-Pair⋅⋅⋅π Interactions in Solution

ChemPhysChem ◽  
2012 ◽  
Vol 13 (6) ◽  
pp. 1411-1414 ◽  
Author(s):  
Ning Ma ◽  
Yu Zhang ◽  
Baoming Ji ◽  
Anmin Tian ◽  
Weizhou Wang
Keyword(s):  
Lone Pair ◽  
Halogen Bonds ◽  
Π Interactions ◽  
Structural Competition

Controlling the molecular arrangement of racemates through weak interactions: the synergy between π-interactions and halogen bonds

2021 ◽  
Author(s):  
Carlos Romero-Nieto ◽  
A. de Cózar ◽  
Elzbieta Regulska ◽  
John B. Mullenix ◽  
Frank Rominger ◽  
...  
Keyword(s):  
Weak Interactions ◽  
Halogen Bonds ◽  
Π Interactions ◽  
Molecular Arrangement ◽  
Π Stacking

The combination of halogend bonds from PO and N-moieties with π-stacking leads to sort out R- and S-isomers into homoleptic, porous assemblies.

Through-Space Transmission of 19F-13C Coupling Via an Intermediate Bond. An Experimental and Theoretical Study

1987 ◽  
Vol 40 (12) ◽  
pp. 1923 ◽  
Author(s):  
ID Rae ◽  
ID Rae ◽  
A Staffa ◽  
A Staffa ◽  
AC Diz ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Lone Pair ◽  
Electron Excitation ◽  
Carbonyl Groups ◽  
Polarization Propagator ◽  
Close Proximity ◽  
Fermi Contact ◽  
Intramolecular Hydrogen ◽  
Intermediate Bond ◽  
Insight Into

In order to obtain a deeper insight into the title effect, several compounds with an F atom very close to a C-H of a nearby functional group were synthesized and the relevant couplings measured. The most conspicuous case was that of 8-fluoro-2-hydroxynaphthalene-1-carbaldehyde where a close proximity between the F and H atoms is the result of fluorine-oxygen repulsion and the formation of an intramolecular hydrogen bond between the hydroxyl and carbonyl groups. The experimental four-bond J(F,CHO) coupling is 26.2 Hz. A compound very similar to this one, but without the OH group, was chosen on which to perform a polarization propagator analysis of the through-space (TS) coupling pathways, at the RPA-INDO level. The expression for the TS coupling in terms of the projected polarization propagator and perturbators was numerically analysed. It is found that this coupling is completely dominated by a TS component of the Fermi contact (FC) term, the main features of which are: ( i ) It decays exponentially with the F-H distance; (ii) Its main contribution comes from an electron excitation involving the F lone-pair, the C-H bond of the CHO moiety and its corresponding antibonding orbital;(iii) The π-type lone-pair does not contribute to the TS coupling pathway of the FC term.

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