Synthesis, spectral analysis and study of antimicrobial activity of 2,5-diformyl-1H-pyrrole bis(methan-1-yl-1-ylidene)dimalonohydrazone

Publication date: November 2019Source: Arabian Journal of Chemistry, Volume 12, Issue 7Author(s): Poonam Rawat, R.N. SinghAbstractWe have synthesized 2,5-diformyl-1H-pyrrole bis(methan-1-yl-1-ylidene)dimalonohydrazone (DPBMD) and characterized by elemental analysis, FT-IR, UV–Vis, Mass, 1H and 13C NMR spectroscopy. Theoretical calculations were performed by ab initio RHF and density functional theory (DFT)/B3LYP method, 6-31G(d,p) and 6-311++G(d,p) basis sets. The calculated scaled vibrational frequency values have been compared with experimental FT-IR spectrum. The calculated result shows excellent agreement between experimental and calculated frequencies at B3LYP method and 6-311++G(d,p) basis set. The thermodynamics properties, NBO, nonlinear optical properties and mulliken charges of DPBMD have also been analyzed. Involvement of nitrogen [N8/N18] and [N14/N24] lone pairs of electron with [π∗(C9–O10), π∗(C6–N7)/π∗(C16–N17), π∗(C19–O20)] and [(π∗(C12–O13)/π∗(C22–O23)] leads to an enormous stabilization of 84.6/84.6 and 64.1/64.1 kcal/mol of the molecule. A combined experimental and theoretical stretching wavenumber symmetric (3003, 3332 cm−1) and asymmetric (3276, 3398 cm−1) analysis confirms free NH2 groups in DPBMD. The calculated first hyperpolarizability (β0 = 5.80 × 10−30 esu) at B3LYP method and 6-311++G(d,p) basis sets indicates that DPBMD can be used as an attractive material for non-lin...
Source: Arabian Journal of Chemistry - Category: Chemistry Source Type: research