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The stereochemistry of the cyclodehydration of (±)- and meso-2,5-hexanediol on the action of various dehydrating agents was investigated. The earlier assumed and confirmed intramolecular SN2 mechanism for acid-catalysed ring-closure was found to hold in most cases. Various extents of racemisation can be observed on the action of certain Lewis acids, and the solvents concentrated H2SO4 and HMPT (hexamethyl phosporic acid triamide) under previously unexamined reaction conditions. 相似文献
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We study the nitrogen binding curve with the density matrix renormalization group (DMRG) and single-reference and multireference coupled cluster (CC) theory. Our DMRG calculations use up to 4000 states and our single-reference CC calculations include up to full connected hextuple excitations. Using the DMRG, we compute an all-electron benchmark nitrogen binding curve, at the polarized, valence double-zeta level (28 basis functions), with an estimated accuracy of 0.03 mEh. We also assess the performance of more approximate DMRG and CC theories across the nitrogen curve. We provide an analysis of the relative strengths and merits of the DMRG and CC theory under different correlation conditions. 相似文献
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Truong Son Pham Katalin Gönczi György Kardos Krisztina Süle László Hegedűs Mihály Kállay Miklós Kubinyi Pál Szabó Imre Petneházy László Tőke Zsuzsa Jászay 《Tetrahedron: Asymmetry》2013,24(24):1605-1614
Several cinchona based squaramide catalysts were applied to the asymmetric Michael addition of α-nitroethylphosphonates to acrylic acid aryl esters, resulting in high yields and enantioselectivities. The absolute configuration of one of the quaternary α-nitrophosphonate adducts was deduced from its experimental and calculated CD spectra. The adducts were reduced to their cyclic aminophosphonates by catalytic hydrogenation. 相似文献
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Annamaria Varga Valentin Zaharia Mihály Nógrádi László Poppe 《Tetrahedron: Asymmetry》2013,24(21-22):1389-1394
Ethyl (S)-3-hydroxy-3-phenylpropionate (S)-2 was obtained by the asymmetric reduction of ethyl 3-phenyl-3-oxopropionate 1 with the yeast Saccharomyces cerevisiae (ATCC 9080). The kinetic resolution of racemic ethyl 2-acetoxy-3-phenyl-propionate rac-3 with the same microorganism, gave after hydrolysis ethyl (R)- and (S)-3-hydroxy-3-phenylpropionates (R)-2 and (S)-2 which were converted by a straightforward series of reactions to the enantiomers of 3-amino-3-phenyl-propionic acids (S)-6 and (R)-6. The asymmetric reduction and hydrolytic kinetic resolution were also tested with several other whole cell systems under a variety of conditions. 相似文献
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Mihály V. Pilipecz Tamás R. Varga Péter Králl Zoltán Vincze Zoltán Mucsi Ruth Deme 《合成通讯》2020,50(11):1712-1723
AbstractThe novel push–pull alkene, the 2-(nitro-nitrosomethylene)-pyrrolidine with numerous aliphatic or aromatic amines as nucleophiles afforded amidoximes. Various substituted oxadiazaborole and oxadiazole derivatives were prepared starting from these amidoximes, widening the synthetic applicability of the push–pull alkenes. Acylation of the amidoximes was also examined. The mechanism of the amidoxime formation was investigated by computational methods. 相似文献
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Gioria Esteban Signorini Chiara Taleb María C. Thomas Arne Mihályi Magdolna R. Gutierrez Laura 《Cellulose (London, England)》2021,28(14):9135-9147
Cellulose - Palladium was incorporated into carboxymethylated cellulose fibers as a support, thereby becoming an efficient and stable catalyst for low temperature gas phase reaction. Thus, NO was... 相似文献
20.
Evgenija A. Djurendić Olivera R. Klisurić Mihály Szécsi Marija N. Sakač Suzana S. Jovanović-Šanta Imre Ignáth Vesna V. Kojić Aleksandar M. Oklješa Marina P. Savić Katarina M. Penov-Gaši 《Structural chemistry》2014,25(6):1747-1758
Tetrakis-, tris-, bis-, and mono salicylic acid derivatives 1–4 were synthesized by reaction of methyl 2-hydroxy benzoate (methyl salicylate) with 2,2-bis (hydroxymethyl) propane-1,3-diol (pentaerythritol) in the presence of sodium. Yields of different salicyloyloxy derivatives were changed by varying the molar ratios of reactants. For compounds 2 and 3, X-ray structure analysis was performed, as well as molecular energy minimization, to define their conformation in terms of their energy minima. Comparison of crystal and energy minimized structures for these two compounds (2 and 3) revealed that the intramolecular hydrogen bonds play an important role, stabilizing conformation of the most part of the molecule. The antioxidant activity and cytotoxicity of the synthesized derivatives were evaluated in a series of in vitro tests, as well as 17β-hydroxysteroid dehydrogenase type 2 inhibition potency. Tetrakis salicyloyloxy derivative 1 expressed the highest antioxidant potency, tris salicyloyloxy derivative 2 was the best inhibitor of 17βHSD2 enzyme, while bis salicyloyloxy derivative 3 showed strong cytotoxicity against prostate and breast cancer cells with no cytotoxicity against healthy cells. 相似文献