title: FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one.
abstract: The Fourier Transform infrared and Fourier Transform Raman spectra of 7-chloro-5 (2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one (7C3D4B) were recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The appropriate theoretical spectrograms for the IR and Raman spectra of the title molecule were also constructed. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they supported each other. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-31G(d,p) method. The results show that electron density (ED) 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. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated using HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods based on the finite-field approach.
authors.affiliation: Department of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur, Tamilnadu, India. Electronic address: muthu@svce.ac.in.
authors.forename: S
authors.initials: S
authors.lastname: Muthu
authors.affiliation: Department of Physics, Aksheyaa College of Engineering, Puludivakkam, Tamilnadu, India.
authors.forename: M
authors.initials: M
authors.lastname: Prasath
authors.affiliation: Department of Applied Physics, Pallavan College of Engineering, Kancheepuram, Tamilnadu, India.
authors.forename: E Isac
authors.initials: EI
authors.lastname: Paulraj
authors.affiliation: Department of Physics, Saveetha Engineering College, Thandalam, Chennai, Tamilnadu, India.
authors.forename: R Arun
authors.initials: RA
authors.lastname: Balaji
mesh_terms: D001569:Benzodiazepines / Q000737:chemistry*; D006860:Hydrogen Bonding; D006993:Hypnotics and Sedatives / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D006993:Hypnotics and Sedatives; D001569:Benzodiazepines
keywords: Hyperpolarizablity; MEP; NBO; PES; Vibrational study