Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine

Lan, Wenbo; Gao, Sha; Lin, Ying‐Wu; Liao, Lifu; Nie, Changming

doi:10.1007/s00894-016-3089-7

Cited by 10 publications

(2 citation statements)

References 33 publications

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“…Phenylenediamine ligands are important redox‐active ligands [15] and three isomers, namely, o ‐ m ‐, and p ‐phenylenediamine (oPD, mPD, and pPD, respectively) are able to produce carbon quantum dots and cathode materials of polyimide batteries [16–19]. Hazardous compound pPD is an industrial air pollutant [20, 21] thus, it is a target compound for plasma‐based air cleaning.…”

Section: Introductionmentioning

confidence: 99%

Hydroxyl‐initiated oxidation processes of phenylenediamines treated by the atmospheric plasma: A theoretical study in gas phase

Zhong

Guo

et al. 2023

Int J of Quantum Chemistry

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The low temperature atmospheric plasma are kinds of advanced oxidation processes (AOPs) reactors and have potential applications on gas cleaning and water treatment; however, the underlying reaction mechanisms of organic compounds degradation are not well understood. In this study, the gas phase multistep OH‐initiated dehydrogenations of p‐, m‐, and o‐phenylenediamine with C2h, C2, and C2 point groups were investigated using density functional theory. Intrinsic reaction calculations were performed for transition states at the M062X/Def2TZVPP level of theory. The distinct directed graphs of the predominant pathways are presented to elucidate the dehydrogenation processes of three isomers of phenylenediamines. The information reported in this paper reveals the AOPs of phenylenediamines.

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Section: Introductionmentioning

confidence: 99%

Hydroxyl‐initiated oxidation processes of phenylenediamines treated by the atmospheric plasma: A theoretical study in gas phase

Zhong

Guo

et al. 2023

Int J of Quantum Chemistry

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“…With the rapid development of computational chemistry, the current computational institutions, especially the simulation and analysis of the molecular properties of materials, are even used to replace the conventional experimental results [5]. A related study compared the consistency of the calculated and conventional experimental results [6]. At present, it is difficult to experimentally replace "-CH2-" of calix [4]arene with -S-step by step.…”

Section: Introductionmentioning

confidence: 99%

Computer simulation prediction of uranyl ion capture by hetero-sulfide perhydroxycalix[4]arene

Wang

et al. 2022

J. Phys.: Conf. Ser.

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In order to explore the effect of calix[4]arene hetero-sulfidation on the capture ability of uranyl ions, computer simulations were used to predict that the B3LYP method in density functional theory, the perhydroxycalix[4]arene with different numbers of hetero-sulfur atoms effects on uranyl ion capture ability, and the compounds formed. We gradually replaced the methylene group "-CH2” in the perhydroxycalix[4]arene with "-S-", and combined the substituted perhydroxycalix[4]arene and the uranyl ion to form a complex. Structural optimization was carried out to further verify that the complexes can exist stably after structural optimization. The structural features of the optimized complexes were analyzed, and the molecules of infrared spectroscopy, the binding energy of calix[4]arene to uranyl ion after hybridization S, and the frontier molecular orbital energy levels of the complexes formed were studied. The number of calixarene-hetero-S with the strongest ability to capture uranyl ions and the number of calixarene-hetero-S with the best chemical stability of the complex formed after the capture of uranyl ions were found.

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Computational insight into asymmetric uranyl‐salophen coordinated with α, β‐unsaturated aldehydes and ketones

Lan

Meng

et al. 2017

Applied Organom Chemis

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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.

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Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine

Cited by 10 publications

References 33 publications

Hydroxyl‐initiated oxidation processes of phenylenediamines treated by the atmospheric plasma: A theoretical study in gas phase

Hydroxyl‐initiated oxidation processes of phenylenediamines treated by the atmospheric plasma: A theoretical study in gas phase

Computer simulation prediction of uranyl ion capture by hetero-sulfide perhydroxycalix[4]arene

Computational insight into asymmetric uranyl‐salophen coordinated with α, β‐unsaturated aldehydes and ketones

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