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Title: {M I (CO)X(CNAr DArF2 ) 4 } (DArF = 3,5-(CF 3 ) 2 C 6 H 3 ; M = Re and Tc; X = Br and Cl) Complexes: Convenient Platforms for the Synthesis of Low-Valent Rhenium and Technetium Compounds
Award ID(s):
1802646
NSF-PAR ID:
10283164
Author(s) / Creator(s):
; ; ; ; ;
Date Published:
Journal Name:
Organometallics
Volume:
40
Issue:
9
ISSN:
0276-7333
Page Range / eLocation ID:
1336 to 1343
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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  1. The possibility that MX 3 − anions can interact with one another is assessed via ab initio calculations in gas phase as well as in aqueous and ethanol solution. A pair of such anions can engage in two different dimer types. In the bridged configuration, two X atoms engage with two M atoms in a rhomboid structure with four equal M–X bond lengths. The two monomers retain their identity in the stacked geometry which contains a pair of noncovalent M⋯X interactions. The relative stabilities of these two structures depend on the nature of the central M atom, the halogen substituent, and the presence of solvent. The interaction and binding energies are fairly small, generally no more than 10 kcal mol −1 . The large electrostatic repulsion is balanced by a strong attractive polarization energy. 
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