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Computational insight into asymmetric uranyl‐salophen coordinated with α, β‐unsaturated aldehydes and ketones
Author(s) -
Lan WenBo,
Wang XiaoFeng,
He LiPing,
Meng YanBin,
Li Jun,
Qiu Bin,
Nie ChangMing
Publication year - 2018
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.4137
Subject(s) - chemistry , acrolein , uranyl , cyclohexenone , aldehyde , catalysis , cyclopentenone , benzene , selectivity , ketone , photochemistry , medicinal chemistry , organic chemistry , ion
The study of the catalytic activity and activation mechanism of asymmetric uranyl‐salophens with α, β‐unsaturated aldehydes or α, β‐unsaturated ketones, is a research hotspot. In this paper, the complexes of the uranyl–salophen(U‐S) modified by unilateral benzene, coordinated with cyclohexenone, cyclopentenone and acrolein, were investigated using density functional theory calculations at the level of B3LYP/6‐311G(d, p) basis set. The results showed that the uranyl‐salophen(U‐S) weakened the large π bond between C = C and C = O of the α, β‐unsaturated aldehydes and ketones, making the unsaturated aldehydes and ketones activated. In addition, the molecular‐recognition selectivity of the asymmetrical uranyl‐salophen for cyclohexenone and cyclopentenone were much higher than for acrolein.