A new series of 3,5-diamino-1,2,4-triazolium(1+) inorganic salts and their potential in crystal engineering of novel NLO materials

0390824 - FZÚ 2013 RIV GB eng J - Článek v odborném periodiku
Matulková, I. - Cihelka, Jaroslav - Pojarová, Michaela - Fejfarová, Karla - Dušek, Michal - Vaněk, Přemysl - Kroupa, Jan - Krupková, Radmila - Fábry, Jan - Němec, I.
A new series of 3,5-diamino-1,2,4-triazolium(1+) inorganic salts and their potential in crystal engineering of novel NLO materials.
CrystEngComm. Roč. 14, č. 14 (2012), s. 4625-4636. ISSN 1466-8033
Výzkumný záměr: CEZ:AV0Z10100521; CEZ:AV0Z10100520
Klíčová slova: 3,5-diamino-1,2,4-triazolium * inorganic salts * crystal engineering * vibrational spectroscopy * NLO materials
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 3.879, rok: 2012
http://dx.doi.org/10.1039/c2ce00024e

A new series of 3,5-diaminotriazolium inorganic salts and their potential in crystal engineering of novel NLO materials. Seven inorganic salts of 3,5-diaminotriazole with inorganic acids were prepared within our project focused on the crystal engineering of novel NLO materials and their X-ray structures were determined. Three triclinic compounds, selenate dihydrate, sulphate dihydrate and perchlorate. Three monoclinic structures of dat - i.e. nitrate, chloride hemihydrate and hydrogen phosphite. Finally, the most promising structure of dat dihydrogen phosphate is orthorhombic (the space group Fdd2). The FTIR and Raman spectra of the title compounds have been recorded and discussed. The assignment of the spectra is based on a quantum-chemical calculation and the factor group analysis. Quantitative powder measurements of the second harmonic generation of the only non-centrosymmetric dat dihydrogen phosphate at 1064 nm were performed and a relative efficiency equal to KDP was observed.
Trvalý link: http://hdl.handle.net/11104/0219666