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A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides.

Abstract：

:The halogen bonding interactions between C6F5I and a series of transition metal monohalides trans-[M(X)(2-C5NF4)-(PR3)2] (M = Ni, Pd, Pt; X = F, Cl, Br; R = Me, Cy) have been studied with quantum chemical calculations. Optimized geometries of the halogen bonding complexes indicate that angles C1-I···X are basically linear (178-180°) and angles I···X-M mainly range from 90 to 150°. The strength of these metal-influenced halogen bonds alters with different metal centers, metal-bound halogen atoms and the substitutes on phosphine ligands. Electrostatic potential and natural bond orbital analysis show that both of the electrostatic and orbital interactions make a contribution to the formation of halogen bonds, while the electrostatic term plays a dominant role. AIM analysis suggests that, for trans-[M(F)(2-C5NF4)-(PR3)2] (M = Ni, Pd, Pt) monomers, the formed halogen bonding complexes are stabilized by local concentration of the charge of intermediate character, while for the metal monomers containing chlorine and bromine, a typical closed-shell interaction exist. These results prove that the structures and geometries of these halogen bonding complexes can be tuned by changing the halogen atoms and metal centers, which may provide useful information for the design and synthesis of new functional materials.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Cheng N,Liu Y,Zhang C,Liu C

doi

10.1007/s00894-013-1910-0

subject

Has Abstract

pub_date

2013-09-01 00:00:00

pages

3821-9

issue

9

eissn

1610-2940

issn

0948-5023

journal_volume

19

pub_type

杂志文章

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