Synthesis, growth, DFT, and HOMO-LUMO studies on pyrazolemethoxy benzaldehyde single crystals
Document Type
Article
Publication Date
3-1-2022
Abstract
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.
Keywords
Nonlinear optical crystal, Optical properties, DFT, HUMO-LUMO
Divisions
nanotechnology
Funders
Tamil Nadu State Council for Higher Education [Grant No: 744/2017 A]
Publication Title
Chinese Journal of Physics
Volume
76
Publisher
Elsevier
Publisher Location
RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS