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

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.

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.

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

Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study

2020 ◽  
Vol 31 (5) ◽  
pp. 1999-2009
Author(s):  
Yanling Huang ◽  
Shaoze Zhang ◽  
Zhijian Xu ◽  
Honglai Liu ◽  
Yunxiang Lu
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Halogen Bonding ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

Theoretical ab Initio Study on Cooperativity Effects between Nitro π‐hole and Halogen Bonding Interactions

ChemPhysChem ◽  
2019 ◽  
Vol 20 (9) ◽  
pp. 1135-1144 ◽  
Author(s):  
Bartomeu Galmés ◽  
Daniel Martínez ◽  
Maria F. Infante‐Carrió ◽  
Antonio Franconetti ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Halogen Bonding ◽  
Ab Initio Study ◽  
Cooperativity Effects

Substituent and transition metal effects on halogen bonding: CSD search and theoretical study

2014 ◽  
Vol 1029 ◽  
pp. 21-25 ◽  
Author(s):  
Weihong Wu ◽  
Yunxiang Lu ◽  
Yingtao Liu ◽  
Changjun Peng ◽  
Honglai Liu
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Halogen Bonding

A theoretical study of imine hydrocyanation catalyzed by halogen-bonding

2015 ◽  
Vol 36 (24) ◽  
pp. 1812-1817 ◽  
Author(s):  
Norah Heinz ◽  
Michael Dolg ◽  
Albrecht Berkessel
Keyword(s):  
Theoretical Study ◽  
Halogen Bonding

Theoretical study of synergistic effects between anion–π and metal–Lp interactions

RSC Advances ◽  
2015 ◽  
Vol 5 (94) ◽  
pp. 76912-76918 ◽  
Author(s):  
Meng Gao ◽  
Guanqing Gao ◽  
Qingzhong Li ◽  
Xin Yang ◽  
Wenzuo Li ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Synergistic Effects ◽  
Coinage Metal ◽  
Cooperativity Effects

Interesting cooperativity effects are observed when the anion–π and coinage-metal–Lp interactions coexist in the same multicomponent.

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