Open AccessStructural and Vibrational Spectroscopic Elucidation of Nitrogen Rich Energetic Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Levulinate Dihydrate
Author(s) -
Khadiza Begam,
N. Kanagathara,
V. Ragavendran,
R. Gowri Shankar Rao,
M.K. Marchewka
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23304
Subject(s) - chemistry , monoclinic crystal system , intermolecular force , molecule , hydrogen bond , crystallography , crystal structure , crystal (programming language) , molecular orbital , basis set , salt (chemistry) , computational chemistry , organic chemistry , computer science , programming language
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 synthesizedsalt crystallizes in the centrosymmetric space group P21/n of monoclinic system. The intermolecularhydrogen bond N–H···N, N–H···O, C–H···O, O–H···O type interactions stabilizes the structure andleads to three dimensional network. In addition to that the crystal structure also possesses C–O···Cginteractions. Also, quantum chemical computational studies using DFT-B3LYP/6-311++G(d,p) andPBEPBE/6-31G(d,p) basis set is used to analyze the structural parameters and vibrational frequenciesof grown crystal. Frontier molecular orbital analysis describes the charge transfer within the moleculeand also other electronics parameters were calculated. The natural bonding orbital analysis has alsobeen performed to study the stability of the molecule. Further, the crystal packing behaviour ofDMTLDH was studied quantitatively with the aid of Hirshfeld surface analysis.