3-Nitro-1-nitromethyl-1<i>H</i>-1,2,4-triazole

Vasiliev, A. D.; Astachov, Alexander M.; Golubtsova, O. A.; Kruglyakova, L. A.; Stepanov, R. S.

doi:10.1107/s010827010000665x

Cited by 4 publications

(1 citation statement)

References 3 publications

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“…A low content of 2H-1,2,4-triazole (~5%) can be contained in a strong polar solvent [60]. It is not a surprise that 3-nitro-1-nitromethyl-1H-1,2,4-triazole is presented as 1H-form in the solid state [67].…”

Section: Chlorinated Five-membered Azolesmentioning

confidence: 99%

Nuclear Quadrupole Resonance Spectroscopy: Tautomerism and Structure of Functional Azoles

Ларина

2019

Crystals

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The Nuclear Quadrupole Resonance spectroscopy data of functionalized azoles (imidazoles, triazoles and corresponding benzazoles) are reviewed and critically discussed. The possibility of studying the tautomerism of azoles by the NQR method is considered.Crystals 2019, 9, 366 2 of 12 transfer of a chlorine atom between 1-chlorobenzimidazole and benzimidazole in a CCl 4 /CH 3 OH/K 2 CO 3 medium [52,53]. A similar chlorotropic rearrangement was observed in the equilibrium exchange process between 1-chloroindole and 3-chloro-3H-indole, i.e., the fast intermolecular transformations of 1-chloroindole to 3-chloroindole in the related media were detected [53]. The base-promoted intermolecular mechanism rationalizes chlorotropic processes in N-chlorosubstituted azoles. NQR spectroscopy data are missing.X-ray single-crystal analysis of 1,2,4-triazole (Scheme 1) have revealed a crystalline state of the asymmetric 1H(2H)-tautomer (A, C) [54,55]. Quantum-chemical (ab initio) calculations of 1,2,4-triazole tautomers suggest the prevailing of 1H(2H)-1,2,4-triazole in gas phase as compared to 4H-1,2,4-tautomer by~7 kcal/mol [56][57][58][59], that agrees with experimental data [60,61].

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Section: Chlorinated Five-membered Azolesmentioning

confidence: 99%

Nuclear Quadrupole Resonance Spectroscopy: Tautomerism and Structure of Functional Azoles

Ларина

2019

Crystals

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Tautomerism and Structure of Azoles

Ларина

2018

Advances in Heterocyclic Chemistry

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Elusive contribution of the experimental surface molecular electrostatic potential and promolecule approximation in the empirical estimate of the crystal density

Bouhmaida

Ghermani

2005

The Journal of Chemical Physics

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The aim of this study is to probe the crystal density (D(c)) description in terms of pertinent molecular characteristics and properties. In this purpose, the electrostatic potential was derived from available experimental electron density multipole parameters of molecular compounds with different D(c) magnitudes. The surface electrostatic potential has been analyzed through the positive and negative statistical variances. The surface of the molecule is here corresponding to particular isodensity values according to Bader's topological theory. Following the successful Politzer's method based on quantum mechanics calculations to empirically describe macroscopic properties, the crystal density was regressed on the molecular density and the surface electrostatic potential variance. This latter appears to be a poor statistical descriptor of the crystal density when the experimentally derived electrostatic potential is used and it does not significantly improve the fit of D(c) to molecular density alone. Compared to Politzer's approach based on gas phase isolated molecules, the experimental electrostatic potential is biased by the interactions in the crystal lattice. As an alternative to other sophisticated methods, the promolecule isodensity surface offers a quite useful and straightforward way to define the molecular volumes. The reported description of the crystal density for a set of 50 molecules using the promolecule approach yields satisfactory results.

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3-Nitro-1-nitromethyl-1H-1,2,4-triazole

Cited by 4 publications

References 3 publications

Nuclear Quadrupole Resonance Spectroscopy: Tautomerism and Structure of Functional Azoles

Nuclear Quadrupole Resonance Spectroscopy: Tautomerism and Structure of Functional Azoles

Tautomerism and Structure of Azoles

Elusive contribution of the experimental surface molecular electrostatic potential and promolecule approximation in the empirical estimate of the crystal density

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