Výsledky vyhledávání - "Shamov, G. A."

Modeling K+ and Ag+ complexation by thiacalix[4]arene amides using DFT: The role of intramolecular hydrogen bonding

Autor: Shamova L., Shamov G., Antipin I., Konovalov A.

Publikováno v: SCOPUS10895639-2009-113-19-SID66149143927

Complexation of methyl-glycine-amide functionalized thiacalix[4]arene with K+ and Ag+ has been studied using density functional theory (DFT) in the gas phase. To account for the conformational possibilities of the ligand, the free ligand and its pota

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::41b4cd3d4b3a4a843f52d8b61e15523e
https://openrepository.ru/article?id=675464

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Quantum-chemical study of the structure and reactivity of pyrazol-5-ones and their thio and seleno analogs: X. 1-methylpyrazol-5-one and its thio and seleno analogs in H-complex formation reactions in the gas phase and in solutions

Autor: Chmutova G., Ismagilova E., Shamov G.

Publikováno v: SCOPUS10703632-2007-77-9-SID35649019878

The effects of specific solvation and self-association of chalcogenpyrazol-5-ones are assessed using nonempirical quantum-chemical, density functional theory (DFT), and MP2 second-order perturbation theory methods. The formation of H-complexes with w

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::6cc4745b76034ce7a3d69c1007834563
https://openrepository.ru/article?id=44288

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Quantum-chemical study of the structure and reactivity of 4,5-dihydropyrazol-5-ones and their thio and seleno analogs: VIII. Solvation effects and tautomerism of 4,5-dihydropyrazol-5-ones and their thio and seleno analogs

Autor: Chmutova G., Ismagilova E., Shamov G.

Publikováno v: SCOPUS10703632-2006-76-7-SID33748778510

The effect of hydration on the stability of tautomeric forms of 1-methyl-4,5-dihydro-1H-pyrazol-5-one, 1-methyl-4,5-dihydro-1H-pyrazole-5- thione, and 1-methyl-4,5-dihydro-1H-pyrazole-5-selone was analyzed by nonempirical quantum-chemical methods at

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::34d29219853825d1513ac6f13c94fe1f
https://openrepository.ru/article?id=204267

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Mechanism of the reaction of 2-methoxybenzo[d][1,3,2]dioxaphosphinin-4-one with chloral by quantum-chemical calculations

Autor: Aminova R., Shamov G., Savostina L., Mironov V.

Publikováno v: SCOPUS10703632-2006-76-6-SID33747469818

Quantum-chemical calculations of various stereoisomers, intermediates, and transition states of the reaction of 2-methoxybenzo[d][1,3,2]dioxaphosphinin-4- one with chloral, leading to formation of 2-methoxy-3-(trichloromethyl) benzo[e[1,4,2λ5]dioxap

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https://openrepository.ru/article?id=44280

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Structure of Tetranuclear Iron(III) d- and dl-Tartrates in Aqueous Solutions

Autor: Chevela V., Bezryadin S., Semenov V., Shamov G., Ivanova V.

Publikováno v: SCOPUS10703284-2003-29-6-SID1642492676

The geometric parameters of dl- and d-tetranuclear iron(II) tartrates [Fe4(d-L)2(l-L)2(H2O) 8]4- and [Fe4(d-L)4(H 2O)8]4- (H4L is tartaric acid) were optimized using the molecular mechanics method (MIND program, Dashevskii-Plyamovatyi model).

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::6553ef1d3ce8099bb130cde5fbd90377
https://openrepository.ru/article?id=710882

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Paramagnetic birefringence of heteronuclear erbium(III), thulium(III), and iron(III) d- and dl-tartrates

Autor: Chevela V., Semenov V., Sal'nikov Y., Shamov G., Bochkareva S., Mubarakova L.

Publikováno v: SCOPUS10703632-2001-71-5-SID0035538054

Formation of heteronuclear erbium(III), thulium(III), and iron(III) d- and dl-tartrates was studied by proton magnetic relaxation, pH-metry, and paramagnetic birefringence in combination with mathematical simulation. The paramagnetic birefringence co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::47b572c2c24015766d8be4ed56fda277
https://dspace.kpfu.ru/xmlui/handle/net/134955

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Composition, Stability, and Paramagnetic Birefringence of Erbium(III) and Thulium(III) D- and DL-Tartrates

Autor: Chevela V., Semenov V., Bochkareva S., Mubarakova L., Shamov G., Matveev S.

Publikováno v: SCOPUS00360236-2000-45-4-SID0042691302

pH and paramagnetic birefringence measurements in tandem with mathematical modeling were applied to study the formation of erbium(III) and thulium(III) D- and DL-tartrates. The paramagnetic birefringence constants were calculated for these tartrates.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::2f7885ef05f4834ccccaa32e29497454
https://dspace.kpfu.ru/xmlui/handle/net/135396

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Stereochemistry of Erbium(III) and Thulium(III) Monotartrates in Aqueous Solution

Autor: Chevela V., Semenov V., Shamov G., Matveev S., Ismagilov I., Mubarakova L., Bochkareva S.

Publikováno v: SCOPUS00360236-2000-45-7-SID0043192193

The stereochemistry of erbium(HI) and thulium(III) monotartrates LnH2L+ (Ln = Er3+ or Tm3+; H4L is tartaric acid) in aqueous solution is studied by the paramagnetic birefringence method in tandem with molecular mechanics. Paramagnetic anisotropy for

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::393ad6a1c83f4f8e41dfb62b7e0190b1
https://openrepository.ru/article?id=711490

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