title: Structural, vibrational (FT-IR and FT-Raman) and UV-Vis spectral analysis of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea by DFT method.
abstract: The Fourier Transform Infrared (FT-IR) and FT-Raman spectra of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea (TDZ) have been recorded and analyzed. The molecular structure and vibrational spectra (harmonic and anharmonic) of TDZ were calculated by the Density Functional Theory (DFT) method using the B3LYP function with 6-31G(d,p) as the basis set. A detailed interpretation of the Infrared and Raman spectra of TDZ was reported based on Potential Energy Distribution (PED). The first order hyperpolarizability (β(0)) of this novel molecular system and related properties (β, α(0) and Δα) were calculated using HF/6-31G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions and charge delocalization have been analyzed using Natural Bond Orbital analysis. The results show that charge in electron density in the σ(∗) and π(∗) antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of Intramolecular Charge Transfer (ICT) within the molecule. UV-Vis spectrum of the title molecule was recorded and the electronic properties such as HOMO and LUMO energies were determined by Time-Dependent Density Functional Theory approach.
authors.affiliation: Division of Applied Life Science (BK21 Program), Plant Molecular Biology and Biotechnology Research Center, Department of Chemistry and Research Institute of Natural Science, Gyeongsang National University, 900 Gazwa-dong, Jinju 660-701, Republic of Korea.
authors.forename: C
authors.initials: C
authors.lastname: Meganathan
authors.forename: S
authors.initials: S
authors.lastname: Sebastian
authors.forename: I
authors.initials: I
authors.lastname: Sivanesan
authors.forename: Keun Woo
authors.initials: KW
authors.lastname: Lee
authors.forename: Byoung Ryong
authors.initials: BR
authors.lastname: Jeong
authors.forename: Halil
authors.initials: H
authors.lastname: Oturak
authors.forename: S
authors.initials: S
authors.lastname: Sudha
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
mesh_terms: D004560:Electricity; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D010671:Phenylurea Compounds; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013830:Thiadiazoles / Q000737:chemistry*; D014508:Urea / Q000031:analogs & derivatives* / Q000737:chemistry*; D014732:Vibration
chemical_list: D010671:Phenylurea Compounds; D013830:Thiadiazoles; C016785:thidiazuron; D014508:Urea