Repozytorium
Wyszukaj
Kolekcje
Inne
The hydrazo-bond in 4,4'-dimethyl-3,3'-dinitro-2,2'-hydrazobipyridine-crystal structure, conformation and vibrational characteristics.
Autorzy
Rok wydania
2014
Czasopismo
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Numer woluminu
127
Strony
303-309
DOI
10.1016/j.saa.2014.02.038
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The crystal and molecular structure of 4,4′-dimethyl-3,3′-dinitro-2,2′-hydrazobipyridine have been determined by X-ray diffraction and quantum chemical DFT analysis. The title compound crystallizes in P space group, with one-half molecule in the asymmetric unit. The molecular structure is stabilized by intramolecular NH···O hydrogen bonds. The molecules are linked by a combination of weak intermolecular CH⋯O interactions and also aromatic π–π stacking. The molecular structure of the studied compound has been determined using the DFT B3LYP/6-311G(2d,2p) approach and compared to that derived from X-ray studies. The IR and Raman wavenumbers have been calculated for the optimized geometry of a possible monomer structural model. The structural and vibrational properties of the intramolecular NH···O interaction are described.
Słowa kluczowe
lanthanides, 4′-dimethyl-3, 3′-dinitro-2, 2′-hydrazobipyridine, Hydrazo bond, IR and Raman spectra, X-ray study, Quantum chemical calculations
Adres publiczny
http://dx.doi.org/10.1016/j.saa.2014.02.038
Strona internetowa wydawcy
Podobne publikacje
The role of hydrogen bonds in the crystals of 2-amino-4-methyl-5-nitropyridinium trifluoroacetate monohydrate and 4-hydroxybenzenesulfonate – X-ray and spectroscopic studies.
Bryndal Iwona, Marchewka Mariusz, Wandas Maria, Sąsiadek Wojciech, Lorenc Jadwiga, Lis Tadeusz, Dymińska Lucyna, Kucharska Edyta, Hanuza Jerzy
Molecular and crystal structures, vibrational studies and quantum chemical calculations of 3 and 5-nitroderivatives of 2-amino-4-methylpyridine.
Bryndal Iwona, Kucharska Edyta, Sąsiadek Wojciech, Wandas Maria, Lis Tadeusz, Lorenc Jadwiga, Hanuza Jerzy
Thione-thiol tautomerism in new 4-methyl-3-nitopyridine derivative in the solid state – X-ray, electron absorption and emission, IR and Raman studies discussed in term of quantum chemical DFT calculations
Sąsiadek Wojciech, Bryndal Iwona, Ptak Maciej, Lisiecki Radosław, Lis Tadeusz, Hanuza Jerzy