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The structure of water – Acetamide hydrogen bonded complexes. Quantum chemical analysis
Journal of Molecular Liquids. 2018. Vol. 264. P. 343–351.
Keywords: quantum chemical calculations
Dudarova N., Kosenko I., Varvara E. Maltseva et al., Journal of Cluster Science 2025 Vol. 36 No. 5 Article 161
The conformational mobility of the [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− anion, which has been chosen as a model compound for many potential drugs based on cobalt bis(dicarbollide), was studied by 1H NMR spectroscopy, single crystal X-ray diffraction and quantum chemical calculations. According to the results of quantum chemical calculations, the most favourable conformation for [8-EtO-8’-I-3,3’-Co(1,2-C2B9H10)2]− is the transoid conformation, which is stabilized by one ...
Added: February 10, 2026
Buikin P., Vologzhanina A. V., Arkhipov D. E. et al., Russian Chemical Bulletin 2022 Vol. 71 No. 6 P. 1111–1122
Anionic complexes LSi(CatR)2 (L is a chelate N-methyl-N-(acetamido)methyl-C,O group or (2-oxo-1-hexahydroazepinyl)methyl-C,O group; CatR is a substituted catecholate ligand) were studied by quantum chemistry at the PBE0/6-311G(d,p) and RI-MP2/def2-TZVPP levels with inclusion of nonspecific solvation using the PCM model. It was shown that the nature of substituents in the catecholate phenyl ring and the L group ...
Added: October 17, 2022
Kramarova E. P., Negrebetskii V. V., Volodin A. D. et al., Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya 2022 Vol. 48 No. 10 P. 647–658
Abstract: A series of anionic phenylsilicon(IV) bis-catecholate complexes, where (Cat1)– = catecholate, (Cat2)– = 3,4,5,6-tetrabromocatecholate, (Cat3)– = 4-cyanocatecholate, (Cat4)– = 4-nitrocatecholate, (Cat5)– = 3-fluorocatecholate, and (Cat6)– = 4,5-dibromocatecholate, were prepared by the reaction of trimethoxyphenylsilane with two equivalents of catechol or its derivatives containing electron-withdrawing substituents in the benzene ring in the presence of dicyclohexylamine. The complexes were characterized by IR ...
Added: October 17, 2022
Tkachev V., Bozhenko K., Utenyshev A. et al., Известия РАН. Серия химическая 2021 Т. 70 № 5 С. 847–856
The structure of the newly synthesized palladium(ii) 3,5-di(tert-butyl)-2-oxyazobenzene, PdL2, was determined by X-ray diffraction. The metal chelate was found to adopt an unusual domed conformation, with the trans-planar coordination unit at the top. This is the first complex of this class, the domed structure of which was confirmed by X-ray diffraction and in which the ...
Added: September 14, 2021
Ionov A. M., Ageeva T., Golubev D. et al., Macroheterocycles 2018 Vol. 11 No. 2 P. 155–161
Synthesis of bismuth complexes of etioporphyrin II, protoporphyrin IX dimethyl ester and three tetraphenylporphyrin derivatives in which iodine atom is an extraligand, was carried out. Obtained compounds were characterized by mass spectrometry, UV-vis, 1H NMR spectroscopy, and HPLC. The study of X-ray spectra showed that bismuth valence is +3. Bismuth atom coordinates four nitrogen atoms ...
Added: December 10, 2020