2015/09/04 by S. AlFaify, Mohd. Shkir, AlFaify, S. +15
Chemistry · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Free Radicals and Antioxidants #Materials Science (cond-mat.mtrl-sci) #Nonlinear Optical Materials Research #Photochemistry and Electron Transfer Studies #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1509.01532
48 pages and 9 figures
openalex publication_date 2015/09/04 · arxiv created 2016/12/19 · arxiv updated 2016/12/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this work, different computational methods such as HF, B3LYP, range separated functionals (CAM-B3LYP and LC-BLYP) with 6-31G* basis set were applied to investigate the electronic, spectroscopic and nonlinear optical properties of L-threoninium picrate (LTHP) molecule for the first time. The calculated values of IR and Raman vibrational frequencies were found to be in a good agreement with the experimental results. Time dependent density functional theory has been applied to calculate the electronic and photophysical properties such as excitation energy, dipole moment and frontier molecular orbital (FMO) energies of LTHP molecule. The excitation energy value calculated by CAM-B3LYP is found to be at 351 nm which is in close agreement with the experimental values. The total/partial DOS (T/PDOS) was determined using GGA/BLYP. The total dipole moment (μtot), static total and anisotropy of polarizability (αtot, Δα) and static first hyperpolarizability (\beta0, \betatot) values were calculated and compared with the reference compound. The μtot and \betatot are found to be 3 and 51 time higher than urea molecule respectively. The FMOs, molecular electrostatic potential (MEP), global reactivity descriptors were also calculated and discussed. All these results suggest that the L-threoninium picrate would be a good candidate for optoelectronic device applications.