(1-Phenyl-1H-1,2,3-triazol-4-yl)methyl pyridine-3-carboxyl­ate

In the title compound, C15H12N4O2, the dihedral angle between the planes of the nicotino­yloxy fragment and triazole ring is 88.61 (5)°. The dihedral angle between the planes of triazole and benzene rings is 16.54 (11)°. The crystal structure is stabilized by inter­molecular C—H⋯N, C—H⋯O and C—H⋯π(triazole) hydrogen bonds and aromatic π–π stacking inter­actions between the benzene and triazole rings [centroid–centroid distance = 3.895 (1) Å

Conformational analysis of 2-substituted nitroethenes

Experimental and theoretical conformational analysis of polyfunctional 2-substituted nitroethenes was carried out by the method of dipole moments and density functional theory calculations. It was established that the nitro and ester (or trichloromethyl) groups are trans-arranged in the molecules of 2-trichloromethyl-(ethoxycarbonyl)-1-nitro- and 1-bromo-1-nitroethenes, i.e., nitroalkenes have E-configuration, their bromo-containing analogues have Z-configuration, and s-cis-orientation of the C=C and C=O double bonds is preferred for nitroacrylates. 2,3-Dibromo-3-nitroacrylates have untrivial Z-configuration in solution. © 2010 Springer Science+Business Media, LLC

Theoretical conformational analysis of substituted nitroethenes in solution

Theoretical conformational analysis of 1-nitro- and 1-bromo-1-nitro-2- (trichloromethyl)ethenes dissolved in methylene chloride and benzene was carried out by the B3LYP/6-31G*method. The calculated structures of these compounds were found to nicely fit experiment: Both in the gas phase and in solution, 1-nitro-(2-trichloromethyl)ethene is an E isomer, while its bromine-containing analog is a Z isomer. © 2008 MAIK Nauka

Structure of alkyl 2,3-dibromo-3-nitroacrylates in solution

The structure of the new representatives of polyfunctional bromonitroalkenes, alkyl 2,3-dibromo-3-nitroacrylates, was examined by means of dipole moments, [B3LYP/6-31G(d)] quantum-chemical methods, and IR spectroscopy. They were found to have nontrivial Z-configuration in a solution. © 2010 Pleiades Publishing, Ltd

Study of the structure of 1-nitro-3,3,3-trifluoro- and 1-nitro-3,3,3-tribromopropenes by the methods of dipole moments and quantum chemistry

© 2014 Pleiades Publishing, Ltd. Method of dipole moments and quantum-chemical calculations allowed establishing that 1-nitro-3,3,3-trifluoro- and 1-nitro-3,3,3-tribromopropenes have the E-configuration (the nitro group and the trihalomethyl substituent are in the trans-position); the obtained characteristics were compared with the corresponding data for the trichloromethyl-containing analog

Polarity and structure of α-nitrocinnamic acid esters

Polarity and structure of ethyl α-nitrocinnamates have been studied by means of dipole moments method and quantum-chemical calculations. These compounds exist in the form of Z-isomers in solution, that is, nitro group and benzene ring are cis-positioned. © 2013 Pleiades Publishing, Ltd

Fourier transform IR spectra and structure of 2-substituted 1-nitro- and 1-bromo-1-nitroethenes

Molecular structure and vibrational spectra of 2- trichloromethyl(ethoxycarbonyl)-1-nitroethenes and 2- trichloromethyl(ethoxycarbonyl)-1-bromo-1-nitroethenes were calculated in terms of the density functional theory (B3LYP/6-31G*). The experimental FTIR spectra of these compounds in the range from 4000 to 400 cm-1 were interpreted in detail on the basis of the calculation data. 2-Substituted 1-nitro- and 1-bromo-1-nitroethenes were assigned the structure with trans orientation of the nitro and trichloromethyl (or ethoxycarbonyl) groups, and the ethoxycarbonyl derivatives were assumed to exist in equilibrium between s-cis and s-trans conformers. © 2007 Pleiades Publishing, Ltd

Dipole moments and quantum chemical study of the structure of furan-containing gem-bromonitroethenes

© 2015 Pleiades Publishing, Ltd. As shown by the dipole moment method and quantum chemical calculations, 1-(furan-2-yl)-2-nitroethene and 1-nitro-2-(5-nitrofuran-2-yl)ethenes exist in solution as E-s-trans isomers while 1-bromo-2- (5-bromofuran-2-yl)-1-nitroethene and 1-bromo-1-nitro-2-(5-nitrofuran-2-yl)ethene have Z-s-cis configuration