552-32-9Relevant articles and documents
Route to pyrrolo[1,2-a]quinoxalines via a furan ring opening-pyrrole ring closure sequence
Nevolina, Tatyana A.,Skvortsov, Dmitry A.,Sorotskaja, Ludmila N.,Trushkov, Igor V.,Uchuskin, Maxim G.,Zelina, Elena Y.
, (2019)
A method was developed for the synthesis of pyrrolo[1,2-a]quinoxalines based on an acid-promoted furan ring opening of readily accessible N-(furan-2-ylmethyl)-2-nitroanilines or their heterocyclic analogues followed by a key reductive Paal-Knorr cyclization of the corresponding nitro-1,4-diketones.
Synthesis, structural determination, Hirshfeld surface analysis, 3D energy frameworks, electronic and (static, dynamic) NLO properties of o-Nitroacetanilide (o-NAA): A combined experimental and quantum chemical study
Boukabcha, Nourdine,Chouaih, Abdelkader,Dege, Necmi,Direm, Amani,Drissi, Mokhtaria,Khelloul, Nawel,Megrouss, Youcef,Tuna, Murat
, (2021/09/07)
o-Nitroacetanilide (o-NAA), an organic crystal, was synthesized and fully characterized by means of single-crystal XRD, FTIR, UV–visible,1H and 13C NMR spectroscopic techniques. Its molecular structure was optimized, the subsequent electronic properties, the spectroscopic spectra were quantified using quantum chemical computations by density functional theory calculations and compared with the experimental results. Furthermore, the Mulliken atomic charges were estimated andthe molecular electrostatic potential map was plotted in order to identify the chemical reactive sites. To study the nonlinear optical (NLO) activity of o-NAA, the electric dipole moment, the static and dynamic polarizability and hyperpolarizabilities were computed indicating that it could be considered as a good candidate for NLO applications. The hydrogen bonding and the non-classical intermolecular interactions were investigated by performing a Hirshfeld surface analysis and their contributions were analyzed via the 2D-Fingerprint plots, thus revealing that the crystal structure of the studied molecule is mainly built up of H…H, H…O/O…H, H…C/C…H and C…O/O…C close contacts. From the 3D-molecular energy frameworks analysis, the lattice energy of the compound was found to be ? 95.15 kJ.mol?1, and has exhibited stabilizing strong C[sbnd]H…O, N[sbnd]H…C, lp…lp, lp…π and π…π interactions.
New half-sandwich (η6-p-cymene)ruthenium(II) complexes with benzothiazole hydrazone Schiff base ligand: Synthesis, structural characterization and catalysis in transamidation of carboxamide with primary amines
Vijayapritha, Subbarayan,Viswanathamurthi, Periasamy
supporting information, (2020/10/18)
Few half-sandwich (η6-p-cymene) ruthenium(II) complexes supported by benzothiazole hydrazone Schiff bases were synthesized. The new complexes possess the general formulae [Ru(η6-p-cymene)(L)Cl] (1-3) (L = salicyl((2-(benzothiazol-2-yl)hydrazono)methylphenol) (SAL-HBT), 2-((2-(benzothiazol-2-yl)hydrazono)methyl)-6 methoxyphenol) (VAN-HBT) or naphtyl-2-((2-(benzothiazol-2-yl)hydrazono)methyl phenol) (NAP-HBT). All compounds were fully studied by analytical, spectroscopic techniques (IR, NMR) and also by mass spectrometry. The solid state structure of the complex 3 reveals the coordination of p-cymene moieties with ruthenium(II) in a three-legged piano-stool geometry along with benzothiazole hydrazone Schiff base ligand in a monobasic bidentate fashion. The catalytic properties of the complexes were screened in transamidation of primary amide with amines after optimization with respect to solvent, substituents, time and catalyst loading. The results show that the complex 3 is the most efficient catalyst for the transamidation of carboxamides with amines.