Gholamhossein Mohammadnezhad, Saeed Abad, Hossein Farrokhpour

2018

Structural Chemistry

81–88

Springer US

In the present study, the kinetics and thermodynamics of the successful one-pot synthesis of
arene-based PCP/PNP pincer ligands by less nucleophilic secondary halophosphines
(mono/bis (phosphinomethyl) benzene/pyridine) via SN 2 reactions, which have been
recently developed by Shih and Ozerov (Organometallics 34: 4591, 35), have been studied.
By utilizing different substituents on the target molecules, the impact of such modifications
has been investigated both in gas phase and in solution. Performed calculations showed
clear dependence of the activation energy and reaction rates on the presence of lithium in
the structure. Additionally, the nature of the leaving group was observed to influence the
favorability of the reaction. Similarly, the type of the halogen on both substrate and
nucleophile had impact on the reaction rates, with the use of iodide leading to the …