Crystal and molecular structures, IR and Raman spectra, vibrational dynamics of aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate – a new composite material

Lucyna Dymińska , Khail Salem Sheweshen , Anna Gagor , Jadwiga Lorenc , Jerzy Hanuza

Abstract

The crystal and molecular structures of aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate composite have been determined by X-ray diffraction and DFT quantum chemical calculations. The thermogravimetric and differential scanning calorimetric analyses were also performed. The compound crystallizes in a monoclinic structure, space group P21/n (No. 14) with Z = 4 and the unit cell parameters: a = 7.1392(3), b = 14.3163(5), c = 9.5900(4) and β = 107.330(4). The molecular structure and simulated vibrational spectra of the studied compound have been determined using B3LYP/6-311G(2d,2p) approach. The vibrational characteristics of the triazolo ring in the studied compound has been proposed. The role of the hydrogen bond in the formation of the salt composite has been discussed.
Author Lucyna Dymińska (EaE / IChaFT / DBCh)
Lucyna Dymińska,,
- Department of Bioorganic Chemistry
, Khail Salem Sheweshen
Khail Salem Sheweshen,,
-
, Anna Gagor
Anna Gagor,,
-
, Jadwiga Lorenc (EaE / IChaFT / DBCh)
Jadwiga Lorenc,,
- Department of Bioorganic Chemistry
, Jerzy Hanuza (EaE / IChaFT / DBCh) - [inna]
Jerzy Hanuza,,
- Department of Bioorganic Chemistry
- inna
Journal seriesJournal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)
Issue year2017
Vol1133
Pages9-17
Publication size in sheets0.5
Keywords in EnglishAquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate, Crystal and molecular structures, IR and Raman spectra, DFT quantum chemical calculations
ASJC Classification1604 Inorganic Chemistry; 1605 Organic Chemistry; 1607 Spectroscopy; 1602 Analytical Chemistry
DOIDOI:10.1016/j.molstruc.2016.11.052
Languageen angielski
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Crystal and molecular structures, IR and Raman spectra_2016.pdf 1,06 MB
Score (nominal)20
ScoreMinisterial score = 20.0, 02-07-2019, ArticleFromJournal
Publication indicators Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.751; WoS Impact Factor: 2017 = 2.011 (2) - 2017=1.784 (5)
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