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.

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 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.

Theoretical study of the X Σ2+ states of the neutral CM–RG complexes (CM=coinage metal, Cu, Ag, and Au and RG=rare gas, He–Rn)

2010 ◽  
Vol 132 (18) ◽  
pp. 184301 ◽  
Author(s):  
Adrian M. Gardner ◽  
Richard J. Plowright ◽  
Mark J. Watkins ◽  
Timothy G. Wright ◽  
W. H. Breckenridge
Keyword(s):  
Theoretical Study ◽  
Rare Gas ◽  
Coinage Metal

scholarly journals Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study

2013 ◽  
Vol 42 (12) ◽  
pp. 4132 ◽  
Author(s):  
Ivan Rivilla ◽  
W. M. C. Sameera ◽  
Eleuterio Alvarez ◽  
M. Mar Díaz-Requejo ◽  
Feliu Maseras ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Cross Coupling ◽  
Diazo Compounds ◽  
Coinage Metal

scholarly journals Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D)

2013 ◽  
Vol 15 (42) ◽  
pp. 18410 ◽  
Author(s):  
Fausto Cargnoni ◽  
Alessandro Ponti ◽  
Massimo Mella
Keyword(s):  
Theoretical Study ◽  
Coinage Metal ◽  
Helium Atoms
Sign in / Sign up

Export Citation Format

Share Document