1-Formyl-3-phenyl-5-(4-isopropylphenyl)-2-pyrazoline: Synthesis, characterization, antimicrobial activity and DFT studies

• Published in: Journal of molecular structure 2016-10, Vol.1121, p.46-53
• Main Authors: Sid, Assia, Messai, Amel, Parlak, Cemal, Kazancı, Nadide, Luneau, Dominique, Keşan, Gürkan, Rhyman, Lydia, Alswaidan, Ibrahim A., Ramasami, Ponnadurai
• Format: Article
• Language: English
• Subjects: Antiinfectives and antibacterials; Antimicrobial activity; Chemical Sciences; Cristallography; Crystal structure; Hydrogen-bonding; Isomers; Material chemistry; Mathematical analysis; Molecular structure; Pyrazolines; Quantum mechanics; Screening; Single crystals; Synthesis
• ISSN: 0022-2860; 1872-8014; 0022-2860
• DOI: 10.1016/j.molstruc.2016.05.043

The structure of 1-formyl-3-phenyl-5-(4-isopropylphenyl)-2-pyrazoline synthesized as single crystal was investigated by FTIR, NMR, XRD. Experimental data were complemented by quantum mechanical calculations. XRD data show that the compound crystallizes in the triclinic system (P−1) via trans isomer (a = 6.4267(4) Å, b = 10.9259(12) Å, c = 12.4628(9) Å and α = 102.894(8)°, β = 102.535(6)°, γ = 101.633(7)°). Anti-microbial screening results indicate that the compound shows promising activity. The theoretically predicted and experimentally obtained parameters reveal further insight into pyrazoline systems. [Display omitted] •The single-crystal XRD of 1-formyl-3-phenyl-5-(4-isopropylphenyl)-2-pyrazoline was studied.•Compound crystallizes in the triclinic system (P−1) via the trans form.•Computations were carried out using B3LYP functional and 6-31G(d,p) basis set.•Compound shows promising anti-microbial activity.