Halogen Bonding Interactions ofsym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study

2008 ◽  
Vol 8 (7) ◽  
pp. 2241-2247 ◽  
Author(s):  
Sonia Triguero ◽  
Rosa Llusar ◽  
Victor Polo ◽  
Marc Fourmigué
Keyword(s):  
Theoretical Study ◽  
Halogen Bonding ◽  
Halide Anions

A Tridentate Halogen-Bonding Receptor for Tight Binding of Halide Anions

2010 ◽  
Vol 49 (9) ◽  
pp. 1674-1677 ◽  
Author(s):  
Mohammed G. Sarwar ◽  
Bojan Dragisic ◽  
Sandeep Sagoo ◽  
Mark S. Taylor
Keyword(s):  
Tight Binding ◽  
Halogen Bonding ◽  
Halide Anions

scholarly journals Non-covalent interactions of uranyl complexes: a theoretical study

2018 ◽  
Vol 20 (22) ◽  
pp. 15380-15388 ◽  
Author(s):  
James A. Platts ◽  
Robert J. Baker
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Halogen Bonding ◽  
Uranyl Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Ab initio and DFT data quantify the ability of model uranyl complexes to engage in hydrogen- and halogen-bonding, quantifying the weakness of U–Oyl as an acceptor but the strength of equatorial OH2 as a donor.

Theoretical Study on Cooperativity Effects between Anion-π and Halogen-Bonding Interactions

ChemPhysChem ◽  
2011 ◽  
Vol 12 (15) ◽  
pp. 2742-2750 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Theoretical Study ◽  
Halogen Bonding ◽  
Cooperativity Effects

Comparison of the selectivity of [M(12-Crown-4)]+ (M=Li+, Na+, K+) complexes for halide anions and some neutral molecules; a computational study

2015 ◽  
Vol 14 (08) ◽  
pp. 1550057 ◽  
Author(s):  
Faranak Dastineh ◽  
Sadegh Salehzadeh ◽  
Mehdi Bayat ◽  
Yazdan Maghsoud
Keyword(s):  
Interaction Energy ◽  
Gas Phase ◽  
High Selectivity ◽  
Theoretical Study ◽  
Computational Study ◽  
Decomposition Analysis ◽  
Interaction Energies ◽  
Halide Anions ◽  
Bonding Interaction ◽  
M 12

A theoretical study on the selectivity of a series of [M(12C4)][Formula: see text] (M = Li[Formula: see text], Na[Formula: see text], K[Formula: see text], 12C4 = 12-crown-4) complexes for F[Formula: see text], Cl[Formula: see text] and Br[Formula: see text] anions and a number of neutral molecules (CH3CN, CH3OH, NH3, H2O, py, and 12C4) is reported. At first, it was shown that in the gas phase among all studied halide anions and neutral molecules, halides have much more bonding interaction with all [M(12C4)][Formula: see text] cations. Calculated interaction energies of above anions and [M(12C4)][Formula: see text] cations decrease from F[Formula: see text] to Br[Formula: see text]. Also the interaction energy of halide anions with [M(12C4)][Formula: see text] complexes, decreases from [Li(12C4)][Formula: see text] to [K(12C4)][Formula: see text]. The electron decomposition analysis showed that the bond between [M(12C4)][Formula: see text] complexes and both the neutral and anion guests is mainly electrostatic in nature. Then the selectivity of [M(12C4)][Formula: see text] complexes for studied anions and neutral molecules are compared in methanol, acetone, acetonitrile, and nitromethane solutions. It was shown that both the desolvation process of reactants and the strength of host–guest interactions have significant effect on the selectivities. Thus the selectivity of [Li(12C4)][Formula: see text] cation for NH3and H2O neutral molecules in solution, in contrast to the gas phase, is higher than that for bromide anion. The results of calculations showed that all [M(12C4)][Formula: see text] complexes, specially [Li(12C4)][Formula: see text], have high selectivity for F[Formula: see text] over other halide anions and neutral molecules.

A Tridentate Halogen-Bonding Receptor for Tight Binding of Halide Anions

2010 ◽  
Vol 122 (9) ◽  
pp. 1718-1721 ◽  
Author(s):  
Mohammed G. Sarwar ◽  
Bojan Dragisic ◽  
Sandeep Sagoo ◽  
Mark S. Taylor
Keyword(s):  
Tight Binding ◽  
Halogen Bonding ◽  
Halide Anions
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