Structural and Vibrational Spectroscopic Elucidation of Nitrogen Rich Energetic Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Levulinate Dihydrate

Autor:	Mariusz K. Marchewka, N. Kanagathara, R. Gowri Shankar Rao, K. Ayisha Begam, V. Ragavendran
Rok vydání:	2021
Předmět:	chemistry.chemical_classification chemistry 010405 organic chemistry Polymer chemistry chemistry.chemical_element Salt (chemistry) General Chemistry 010402 general chemistry 01 natural sciences Nitrogen 0104 chemical sciences
Zdroj:	Asian Journal of Chemistry. 33:1891-1904
ISSN:	0975-427X 0970-7077
DOI:	10.14233/ajchem.2021.23304
Popis:	A novel nitrogen rich energetic salt 2,4-diamino-6-methyl-1,3,5-triazinium levulinate dihydrate (DMTLDH) has been grown by slow evaporation method at room temperature. The grown synthesized salt crystallizes in the centrosymmetric space group P21/n of monoclinic system. The intermolecular hydrogen bond N–H···N, N–H···O, C–H···O, O–H···O type interactions stabilizes the structure and leads to three dimensional network. In addition to that the crystal structure also possesses C–O···Cg interactions. Also, quantum chemical computational studies using DFT-B3LYP/6-311++G(d,p) and PBEPBE/6-31G(d,p) basis set is used to analyze the structural parameters and vibrational frequencies of grown crystal. Frontier molecular orbital analysis describes the charge transfer within the molecule and also other electronics parameters were calculated. The natural bonding orbital analysis has also been performed to study the stability of the molecule. Further, the crystal packing behaviour of DMTLDH was studied quantitatively with the aid of Hirshfeld surface analysis.
Databáze:	OpenAIRE
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