Theoretical Studies of Reaction Mechanism of 1,3-Indandione with (Z)-N-Methyl-C-Phenylnitrone by Metadynamic Approach
نویسندگان
چکیده
منابع مشابه
Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol
The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...
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In this paper, quantum chemical parameters at density functional theory (DFT) B3LYP/6-31G** (d,p) level of theory were calculated for three organic corrosion inhibitors [N-benzoyl-N-(p-aminophenyl) thiourea, N-benzoyl-N-(thiazole) thiourea and N-acetyl-N-(dibenzyl) thiourea. The calculated molecular descriptors such as the HOMO, LUMO, dipole moment, chemical potential (μ), chemical hardness (ղ)...
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reactants, reagents, and catalysts. A wide variety of performances of transition-metal catalysts are considerably dependent on the electronic states belonging to d-orbital electrons having dif ferent oxidative or spin states designed by coordinated ligands. To explore high-performance catalysts, analytical investigation based on electronic states is necessary, and theoretical calculations are i...
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1. to determine whether difference in birth body mass influenced growth performance in pipistrellus kuhlii we studied a total of 12 captive-born neonates. bats were assigned to two body mass groups: light birth body mass (lbw: 0.89 ± 0.05, n=8) and heavy birth body mass (hbw: 1.35 ± 0.08, n=4). heavier body mass at birth was associated with rapid postnatal growth (body mass and forearm length) ...
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ژورنال
عنوان ژورنال: Asian Journal of Chemistry
سال: 2014
ISSN: 0970-7077,0975-427X
DOI: 10.14233/ajchem.2014.17794