Synthesis, growth, DFT, and HOMO-LUMO studies on pyrazolemethoxy benzaldehyde single crystals

Pyrazolemethoxy benzaldehyde (PMB) was synthesized and crystals were grown by slow evaporation solution growth method. PMB was crystallized in a monoclinic crystal system with a centrosymmetric C2/c space group, according to single-crystal X-ray diffraction analysis. The crystalline planes were identified using powder X-ray diffraction analysis. FTIR -FT-Raman spectroscopic techniques were performed to determine the vibrational modes of functional groups for the grown crystal. UV-visible spectral analysis and photoluminescence studies were taken to investigate the linear optical properties of the grown crystal. Thermogravimetric and differential thermal analysis (TG/DTA) were used to determine the thermal stability of the PMB crystal. In addition to this density functional theory (DFT) calculations such as frontier molecular orbital's (FMOs), global chemical reactivity parameters, hyperpolarizability, natural bond orbital (NBO) analysis, Mullikan atomic charge distribution, and molecular electrostatic potential map analysis were carried out in gaseous phase using B3LYP/6-311G* basis set.

Automated summary

In this study, pyrazolemethoxy benzaldehyde (PMB) crystals were synthesized and analyzed using various methods. The crystal structure was determined using single-crystal X-ray diffraction, while the vibrational modes of functional groups were identified using FTIR-FT-Raman spectroscopy. UV-visible spectral analysis and photoluminescence studies were conducted to investigate the optical properties of the crystals. Thermal stability of the PMB crystal was determined using thermogravimetric and differential thermal analysis. Additionally, density functional theory calculations were performed to further analyze the properties of the crystal.