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1.
A. I. Vokin L. P. Oznobikhina A. M. Shulunova M. V. Ustinov G. V. Bozhenkov G. G. Levkovskaya V. K. Turchaninov 《Russian Journal of General Chemistry》2005,75(4):605-612
Formation of a hydrogen bond between molecules of a proton donor (phenol, pyrrole, N-methylanilines) and a solvent decreases the sensitivity of the XH stretching frequency to the polarity/polarizability of solvents. A change in the bond configuration in the amine moiety of N-methylaniline and related compounds upon formation of a solvation H complex is manifested in that the absolute terms of the solvatochromic equations for inert and protophilic media are different. The spectroscopic effect from the geometric reorganization of molecules is determined by their structure and the capability to act as hydrogen bond donors. Multicentered hydrogen bond with π bases affects the geometry of the amine fragment of N-substituted anilines to a lesser extent than does two-centered H bond with onium bases.__________Translated from Zhurnal Obshchei Khimii, Vol. 75, No. 4, 2005, pp. 642–649.Original Russian Text Copyright © 2005 by Vokin, Oznobikhina, Shulunova, Ustinov, Bozhenkov, Levkovskaya, Turchaninov.For communication XXV, see [1]. 相似文献
2.
3.
Kanitskaya L. V. Elokhina V. N. Fedorov S. V. Shulunova A. M. Nakhmanovich A. S. Turchaninov V. K. Lopyrev V. A. 《Russian Journal of General Chemistry》2002,72(5):778-784
Pyridine was reacted with propargyl bromide to obtain the dibromide [C5H5NCH = CHCH = CHCH = CHC5H5N]2
+ 2Br-. The effect of the vinyl group on its UV spectrum is qualitatively interpreted using the results of nonempirical quantum-chemical calculations (basis HF/6-31G*). 相似文献
4.
V. K. Turchaninov G. V. Dolgushin M. Yu. Dmitrichenko L. I. Larina 《Russian Chemical Bulletin》1996,45(4):781-785
The -orbital structure of the monomeric form of the 2,2,4,6-tetrachloro-2,2-dihydro-1,5,2-diazaphosphorinine has been studied by photoelectron spectroscopy and using quantum-chemical calculations by the semiempirical AM1 method. It has been concluded that the electronic and energy characteristics of four higher -MOs (frontier and three next orbitals) of this compound may be interpreted in terms of semipolar bonds formed by three atoms (C, P, and N). For describing two low-lying -MOs of the 4,5-phosphorine studied, it is necessary to take into account the --interaction.For Part 8, see Ref. 1.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 827–831, April, 1996. 相似文献
5.
Chipanina N. N. Turchaninov V. K. Vorontsov I. I. Antipin M. Yu. Stepanova Z. V. Sobenina L. N. Mikhaleva A. I. Trofimov B. A. 《Russian Chemical Bulletin》2002,51(1):111-116
The molecular structure of 2-(2-benzoyl-1-phenylethenyl)-5-phenylpyrrole and 2-(2-furoyl-1-phenylethenyl)-5-phenylpyrrole was studied by X-ray diffraction analysis at 110 K and quantum chemistry methods (B3LYP/6-31G*). In the crystalline state, both compounds have cyclic structures closed by strong intramolecular hydrogen bond N—H...O. Canonic zwitterionic structure contributes largely to the ground state of the molecules. This is probably due to synergism of the H-bonding and -electron interactions. 相似文献
6.
S. V. Fedorov A. Yu. Rulev N. N. Chipanina A. M. Shulunova V. G. Nenajdenko E. S. Balenkova D. A. Tyurin V. K. Turchaninov 《Russian Chemical Bulletin》2005,54(1):103-107
The molecular structures of β-amino-α-bromovinyl trifluoromethyl ketones was studied by UV, IR, 1H, 13C, and 15N NMR spectroscopy and using the density functional (B3LYP/6-31G(d,p) and PBE/QZ3P) and ab initio riMP2/cc-pVTZm quantum-chemical calculations. Factors affecting stabilization of the EZE-conformation of the molecules, which is atypical of analogous unsubstituted amino enones, are considered.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 102–106, January, 2005. 相似文献
7.
L. A. Es'kova E. V. Petrova V. K. Turchaninov E. S. Domnina A. V. Afonin 《Chemistry of Heterocyclic Compounds》1989,25(7):768-771
It was shown that in the reaction of tetracyanoethylene with 1-vinylpyrazoles in aprotic solvents, one of the first stages involves the formation of - complexes. The final products of the reaction are 1-(2,2,3,3-tetracyano-1-cyclobutyl)pyrazoles.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 7, pp. 924–926, July, 1989. 相似文献
8.
Chipanina N. N. Shainyan B. A. Sherstyannikova L. V. Turchaninov V. K. 《Russian Journal of Organic Chemistry》2004,40(3):301-306
According to the DFT calculations (B3LYP/6-31G*), the structure of solvate complexes formed by N-methyltrifluoromethanesulfonamide with phosgene, formaldehyde, and DMSO and the mode of hydrogen bonding therein (two-center or bifurcate three-center) depend on the proton affinity of the onium base and composition of the complex. The 1 : 1 cyclic dimer–phosgene complex and 1 : 2 cyclic dimer–formaldehyde complex are stabilized by one or two bifurcated hydrogen bonds, respectively. 相似文献
9.
A. I. Vokin L. V. Sherstyannikova K. A. Abzaeva V. A. Lopyrev V. K. Turchaninov 《Russian Journal of General Chemistry》2002,72(2):287-290
The long-wave absorption band in the UV spectrum of 4-methyl-3-nitro-1,2,4-triazol-5-one is highly sensitive to specific solvation by hydrogen bonding with a protophilic solvent. The UV and IR spectra suggest that the compound mainly exists in the form of the N1H tautomer. The qualitative and quantitative relationships characterizing the solvent effect on the spectral characteristics of the major tautomer were elucidated. 相似文献
10.
Murzina N. M. Naimushina M. I. Vokin A. I. Tarasova O. A. Mikhaleva A. I. Turchaninov V. K. Trofimov B. A. 《Russian Journal of General Chemistry》2002,72(1):116-121
2-Phenylpyrrolide anion was obtained in high-polarity media containing MeONa as an ionizing agent. The bathochromic shift of the long-wave absorption band in going from the neutral to deprotonated form is explained by the difference in the molecular orbital characteristics of the parent molecule and the anion, as well as the by change in the equilibrium conformation on deprotonation. According to ab initio calculations, the conformational rearrangement contributes partly to the observed shift; the greatest contribution is from the destabilization of the highest occupied molecular orbital. 相似文献