Crystal and molecular structures, temperature dependence of the IR and Raman spectra and vibrational dynamics of aquo 4,6-dimethyl5H-[1,2,3]triazolo[4,5-c]pyridine in a new zwitterionic form

Lucyna Dymińska , J. Janczak , Khalil Salem M. Sheweshen , Jadwiga Lorenc , Jerzy Hanuza

Abstract

The crystal and molecular structures of aquo 4,6-dimethyl-5H-[1,2,3]triazolo[4,5-c]pyridine in a zwitterionic form have been determined by X-ray diffraction and DFT quantum chemical calculations. The compound adopts a triclinic crystal structure, space group P-1 ¼ Ci 1 (No. 2) with Z ¼ 2 and the unit cell parameters: a ¼ 6.7452 Å, b ¼ 9.5292 Å, c ¼ 9.5554 Å and a ¼ 69.279, b ¼ 73.951 , g ¼ 74.242. The temperature dependence of its IR and Raman spectra have been measured and discussed in terms of proton transfer dynamics. The molecular structure and simulated vibrational spectra of the studied compound have been determined using the DFT B3LYP/6-311G(2d,2p) approach. Vibrational characteristics of a triazolo-pyridinium system in the studied compound has been proposed. A role of water molecules in stabilization of the compound space structure has been considered.
Author Lucyna Dymińska (EaE / IChaFT / DBCh)
Lucyna Dymińska,,
- Department of Bioorganic Chemistry
, J. Janczak
J. Janczak,,
-
, Khalil Salem M. Sheweshen
Khalil Salem M. Sheweshen,,
-
, Jadwiga Lorenc (EaE / IChaFT / DBCh)
Jadwiga Lorenc,,
- Department of Bioorganic Chemistry
, Jerzy Hanuza (EaE / IChaFT / DBCh) - inna
Jerzy Hanuza,,
- Department of Bioorganic Chemistry
Journal seriesJournal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)
Issue year2017
No1144
Pages482-495
Publication size in sheets0.65
Keywords in EnglishAquo 4,6-dimethyl-5H-[1,2,3]triazolo[4,5-c], pyridine, Crystal structure, Molecular geometry, FTIR spectra, Raman spectra, Quantum chemical calculations
ASJC Classification1604 Inorganic Chemistry; 1605 Organic Chemistry; 1607 Spectroscopy; 1602 Analytical Chemistry
DOIDOI:10.1016/j.molstruc.2017.05.072
Languageen angielski
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)
Citation count*
Cite
Share Share

Get link to the record


* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
Back