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61.
Billes F Móricz AM Tyihák E Mikosch H 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2006,64(3):600-622
The structure of four natural mycotoxins, the aflatoxin B1, B2, G1 and G2 and their demethylated products were optimized with quantum chemical method. The energies and the thermodynamic functions of the molecules were calculated and applied to calculation of the reaction energies of the demethylations. Further results of the calculations are the vibrational force constants, the infrared spectra of the molecules and the assignments of the spectral bands. 相似文献
62.
[reaction: see text] A fluorous analogue of Lawesson's reagent for thionation of carbonyl compounds has been developed and its use demonstrated on a series of amides, esters, and ketones. The separation of the Lawesson's reagent-derived byproducts can be achieved by a simple fluorous solid-phase extraction. 相似文献
63.
Jaegler Hugo Pointurier Fabien Onda Yuichi Angulo Jaime F. Griffiths Nina M. Moureau Agnes Faure Anne-Laure Marie Olivier Hubert Amélie Evrard Olivier 《Journal of Radioanalytical and Nuclear Chemistry》2019,322(1):57-66
An aqueous biphasic system has been used for selective extraction of U(VI) ions from Th(IV), Sm(III) and Ce(III). Role of different biomolecules like morin, catechin, hesperidin and 4-hydroxycoumarin have been studied. Morin serves as the best reagent when citrate ions are used as a masking agent. Citrate forms stronger complexes with the other metal ions than morin thereby restricting their extractions. Contrarily, U(VI) forms a stronger complex with morin than citrate and is selectively extracted under the same conditions. It was also observed that morin can act as a spectrophotometric reagent for ratiometric detection and analysis of U(VI) ions.
相似文献64.
Gerasimova T. P. Shamsieva A. V. Strelnik I. D. Katsyuba S. A. Musina E. I. Karasik A. A. Sinyashin O. G. 《Russian Chemical Bulletin》2019,68(2):254-261
Russian Chemical Bulletin - The spatial and electronic structure of a series of pyridyl-containing phospholanes, which are potential ligands for the synthesis of luminescent transition metal... 相似文献
65.
Mengjie Liu Te‐Chun Chu Agnes Jocher Mica C. Smith Istvan Lengyel William H. Green 《国际化学动力学杂志》2021,53(1):27-42
Using Reaction Mechanism Generator (RMG), we have automatically constructed a detailed mechanism for acetylene pyrolysis, which predicts formation of polycyclic aromatic hydrocarbons (PAHs) up to pyrene. To improve the data available for formation pathways from naphthalene to pyrene, new high‐pressure limit reaction rate coefficients and species thermochemistry were calculated using a combination of electronic structure data from the literature and new quantum calculations. Pressure‐dependent kinetics for the CH potential energy surface calculated by Zádor et al. were incorporated to ensure accurate pathways for acetylene initiation reactions. After adding these new data into the RMG database, a pressure‐dependent mechanism was generated in a single RMG simulation which captures chemistry from C to C. In general, the RMG‐generated model accurately predicts major species profiles in comparison to plug‐flow reactor data from the literature. The primary shortcoming of the model is that formation of anthracene, phenanthrene, and pyrene are underpredicted, and PAHs beyond pyrene are not captured. Reaction path analysis was performed for the RMG model to identify key pathways. Notable conclusions include the importance of accounting for the acetone impurity in acetylene in accurately predicting formation of odd‐carbon species, the remarkably low contribution of acetylene dimerization to vinylacetylene or diacetylene, and the dominance of the hydrogen abstraction CH addition (HACA) mechanism in the formation pathways to all PAH species in the model. This work demonstrates the improved ability of RMG to model PAH formation, while highlighting the need for more kinetics data for elementary reaction pathways to larger PAHs. 相似文献
66.
Balueva A. S. Musina E. I. Nikolaeva Yu. A. Karasik A. A. Sinyashin O. G. 《Russian Journal of Organic Chemistry》2019,55(11):1642-1660
Russian Journal of Organic Chemistry - New data since about 2010 concerning complex formation of phosphorus-containing cyclophanes and cryptands with transition metals, as well as guest-host... 相似文献
67.
68.
Cihang Yu Dr. Agnes Kütt Prof. Dr. Gerd-Volker Röschenthaler Dr. Tomas Lebl Dr. David B. Cordes Prof. Dr. Alexandra M. Z. Slawin Prof. Dr. Michael Bühl Prof. Dr. David O'Hagan 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(45):20077-20081
We report the synthesis of all-cis 1,2,4,5-tetrakis (trifluoromethyl)- and all-cis 1,2,3,4,5,6-hexakis (trifluoromethyl)- cyclohexanes by direct hydrogenation of precursor tetrakis- or hexakis- (trifluoromethyl)benzenes. The resultant cyclohexanes have a stereochemistry such that all the CF3 groups are on the same face of the cyclohexyl ring. All-cis 1,2,3,4,5,6-hexakis(trifluoromethyl)cyclohexane is the most sterically demanding of the all-cis hexakis substituted cyclohexanes prepared to date, with a barrier (ΔG) to ring inversion calculated at 27 kcal mol−1. The X-ray structure of all-cis 1,2,3,4,5,6-hexakis(trifluoromethyl)cyclohexane displays a flattened chair conformation and the electrostatic profile of this compound reveals a large diffuse negative density on the fluorine face and a focused positive density on the hydrogen face. The electropositive hydrogen face can co-ordinate chloride (K≈103) and to a lesser extent fluoride and iodide ions. Dehydrofluorination promoted decomposition occurs with fluoride ion acting as a base. 相似文献
69.
A. V. Shamsieva K. R. Trigulova R. R. Fayzullin V. V. Khrizanforova Yu. H. Budnikova E. I. Musina A. A. Karasik 《Russian Chemical Bulletin》2018,67(7):1206-1211
A series of new N,O-hybrid ligands was synthesized by oxidation of pyridyl-substituted phospholanes. These ligands were employed in the first synthesis of water-soluble mononuclear nickel(II) complexes [NiL2(H2O)2](BF4)2 and [NiL2(MeCN)2](BF4)2. Physicochemical properties and crystalline structures of the synthesized compounds were thoroughly studied. 相似文献
70.
Anita Toth Eszter Riethmuller Krisztina Vegh Agnes Alberti Szabolcs Beni Agnes Kery 《Natural product research》2018,32(17):2058-2061
Quantitative phytochemical characterisation of the chief flavonoid aglycones in the hydrolysed Lysimachia extracts revealed the dominance of kaempferol, quercetin and myricetin in L. vulgaris, L. nummularia, L. punctata, L. christinae, L. ciliata and L. clethroides, respectively. Due to the significant radical scavenging capacity of the samples, the contribution of the individual aglycones to the total antioxidant activity became of interest. Therefore, a HPLC method coupled to pre-column DPPH scavenging assay was developed. Differences in the six Lysimachia species’ phenolic composition regarding their participation to the antioxidant activity were revealed. The participation of the three investigated flavonoids to the radical quenching activity was the highest (91.2%) in the L. vulgaris sample, the lowest in L. christinae sample with 29.6%. In L. vulgaris sample, the 76.3% contribution of quercetin to the scavenger capacity was the highest peak area decrement ratio among the investigated samples. 相似文献