I. G. Krivoruchka

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Solvatochromism of Heteroaromatic Compounds: XXV. Effect of Bifurcate Hydrogen Bond with a Weak Intramolecular Component on the IR, NMR, and UV Spectra of 2,6-Dibromo-4-nitrophenol

S. V. Fedorov, I. G. Krivoruchka, A. M. Shulunova, L. V. Sherstyannikova, more

Russian Journal of General Chemistry > 2005 > 75 > 1 > 100-110

Dissolution of 2,6-dibromo-4-nitrophenol in aprotic protophilic solvents forms a three-center solvation H-complex with a sharply weakened intramolecular hydrogen bond. This weakening is associated with a deformation of the bond angle of the hydroxy group. It is only on interaction with weak π-bases that the intramolecular component of the bifurcate hydrogen bond appreciably affects the spectral position...

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Solvatochromism of Heteroaromatic Compounds: XXII. Effect of Bifurcate Hydrogen Bond on the IR Spectrum and Dipole Moment of N-(4-Methyl-2-nitrophenyl)acetamide in Solution

I. G. Krivoruchka, A. I. Vokin, T. N. Aksamentova, A. M. Shulunova, more

Russian Journal of General Chemistry > 2004 > 74 > 1 > 120-127

N-(4-Methyl-2-nitrophenyl)acetamide molecule forms a complex with a protophilic solvent, stabilized by a bifurcate H bond and existing in a labile equilibrium with the nonspecifically solvated molecule. The position of the equilibrium is affected by temperature, phase state, and protophilic properties of the medium. Three-centered solvation H complexes of N-(4-methyl-2-nitrophenyl)acetamide are characterized...

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Solvatochromism of Heteroaromatic Compounds: XXIII. Reversible Specific Solvatochromic Effect in the IR Spectra of 2-Nitrophenol and 2,4,6-Trinitrophenol

A. I. Vokin, G. A. Gavrilova, A. M. Shulunova, I. G. Krivoruchka, more

Russian Journal of General Chemistry > 2004 > 74 > 2 > 239-249

2-Nitrophenol and 2,4,6-trinitrophenol form with protophilic solvents complexes with a bifurcate (three-center) hydrogen bond. Their O-H stretching vibration frequencies nonlinearly and unsteadily vary with the H-bond acceptor ability of the medium, which is a spectroscopic evidence for three-center H-complex formation.

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Solvatochromism of Heteroaromatic Compounds: XX. 4(5)-Nitroimidazole

A. I. Vokin, L. V. Sherstyannikova, I. G. Krivoruchka, T. N. Aksamentova, more

Russian Journal of General Chemistry > 2003 > 73 > 6 > 973-984

4(5)-Nitroimidazole in solution is stabilized as the 5-nitro isomer due to formation of hydrogen bond with an aprotic protophilic solvent. Amphiprotic medium favors displacement of the tautomeric equilibrium toward the 4-nitro isomer via formation of a solvate complex where 4-nitroimidazole acts as hydrogen bond acceptor. The observed specific solvatochromic effect in the UV spectrum of 4-nitroimidazole...

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Solvatochromism of Heteroaromatic Compounds: XIX. Factors Affecting Quantitative Characteristics of Solvatochromism in Aprotic Inert Media

V. K. Turchaninov, A. I. Vokin, T. N. Aksamentova, I. G. Krivoruchka, more

Russian Journal of General Chemistry > 2003 > 73 > 5 > 743-752

The effects of aprotic inert media on the electronic absorption spectra of aromatic nitro compounds p-NO₂C₆H₄R were used as evidence for the linear correlation between the slope s _a of the solvatochromism equations η_max = η₀ + s _aπ^* and the dipole moments of the molecules in their ground electronic state μ_g. A linear correlation was established between η0 and the first ionization potential of subunits...

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Molecular Conformation of 2,2'-Dinitrodiphenylamine According to Dielectric Studies and Ab Initio Quantum Chemical Calculations

I. G. Krivoruchka, A. I. Vokin, V. K. Turchaninov

Journal of Structural Chemistry > 2003 > 44 > 3 > 502-505

According to the results of ab initio calculations employing the HF/6-31G* approach, the isolated 2,2'-dinitrodiphenylamine molecule exists as an sc, sc conformer stabilized by a symmetric intramolecular bifurcated (three-center) hydrogen bond. In protophilic solvents (1,4-dioxane), the conformational equilibrium is also shifted in the direction of this rotational isomer.

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Molecular Structure of Complexes with Bifurcated Hydrogen Bond: I. N-(4-Methyl-2-nitrophenyl)acetamide

I. G. Krivoruchka, A. I. Vokin, V. K. Turchaninov

Russian Journal of Organic Chemistry > 2002 > 38 > 10 > 1456-1461

According to the results of HF/6-31G* and B3LYP/6-31G* nonempirical calculations, N-(4-methyl- 2-nitrophenyl)acetamide in the synperiplanar and antiperiplanar conformations gives stable complexes with protophilic solvents, which are stabilized by bifurcated (three-center) hydrogen bond. The complexes are characterized by (1) opposite variations of the interatomic distances and angles corresponding...

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Solvatochromism of Heteroaromatic Compounds: XIV. 5-Amino-1-methyl-4-nitropyrazole and Its Analogs

A. I. Vokin, A. M. Shulunova, I. G. Krivoruchka, O. V. Krylova, more

Russian Journal of General Chemistry > 2002 > 72 > 3 > 449-455

The solvatochromism of H complexes of 5-amino-1-methyl-4-nitropyrazole and 2-nitroaniline derivatives in aprotic protophilic media was described on a quantitative level with the aid of Kamlet-Taft empirical parameters. Specific solvation affects only one of the two long-wave bands, namely that corresponding to an electronic transition involving orbital electron density transfer from the H-bound nitrogen...

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Solvatochromism of Heteroaromatic Compounds: XV. 3-Nitro-1,2,4-triazol-5-ones

A. I. Vokin, L. V. Sherstyannikova, I. G. Krivoruchka, K. A. Abzaeva, more

Russian Journal of General Chemistry > 2002 > 72 > 3 > 456-459

Effect of the medium on the parameters of the long-wave absorption band in the electronic spectra of H complexes formed by 3-nitro-1,2,4-triazol-5-one and its N-methyl derivatives with aprotic protophilic solvents was described on a quantitative level using Kamlet-Taft solvatochromic parameters. A weak nonadditivity was revealed in the influence of two kinds of intermolecular hydrogen bonds.

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Search results for: I. G. Krivoruchka

Solvatochromism of Heteroaromatic Compounds: XXV. Effect of Bifurcate Hydrogen Bond with a Weak Intramolecular Component on the IR, NMR, and UV Spectra of 2,6-Dibromo-4-nitrophenol

Solvatochromism of Heteroaromatic Compounds: XXII. Effect of Bifurcate Hydrogen Bond on the IR Spectrum and Dipole Moment of N-(4-Methyl-2-nitrophenyl)acetamide in Solution

Solvatochromism of Heteroaromatic Compounds: XXIII. Reversible Specific Solvatochromic Effect in the IR Spectra of 2-Nitrophenol and 2,4,6-Trinitrophenol

Solvatochromism of Heteroaromatic Compounds: XX. 4(5)-Nitroimidazole

Solvatochromism of Heteroaromatic Compounds: XIX. Factors Affecting Quantitative Characteristics of Solvatochromism in Aprotic Inert Media

Molecular Conformation of 2,2'-Dinitrodiphenylamine According to Dielectric Studies and Ab Initio Quantum Chemical Calculations

Molecular Structure of Complexes with Bifurcated Hydrogen Bond: I. N-(4-Methyl-2-nitrophenyl)acetamide

Solvatochromism of Heteroaromatic Compounds: XIV. 5-Amino-1-methyl-4-nitropyrazole and Its Analogs

Solvatochromism of Heteroaromatic Compounds: XV. 3-Nitro-1,2,4-triazol-5-ones

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