Spectroscopic analysis of 3-Bromodiphenylamine with experimental techniques and quantum chemical calculations.
In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 3500-100cm(-1) and 4000-400cm(-1), respectively, for 3-Bromodiphenylamine (3BDPA). Theoretical calculations were performed by using Density Functional Theory (DFT) method with 6-31G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The calculated wavenumbers were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. The frontier orbital energy gap and dipole moment illustrates the high reactivity of the title molecule. The first order hyperpolarizability (β0) and related properties (μ, α and Δα) of the molecule were also calculated. Stability of the molecule arising from hyperconjugative interactions and charge delocalization were analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) anti-bonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels are also constructed. The thermodynamic properties of the title compound were calculated at different temperatures and the results reveals the heat capacity (C), and entropy (S) increases with rise in temperature.
Department of Physics, SCSVMV University, Enathur, Kanchipuram 631 561, India.
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Sudharsan
Department of Physics, L.N. Govt. College, Ponneri 601 204, India. Electronic address: sri_sesha@yahoo.com.
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Seshadri
Department of Physics, Pallavan College of Engineering, Kanchipuram 631 502, India.
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Gnanasambandan
Department of Physics, AMET University, Kanathur, Chennai 603 112, India.
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Saravanan
D000814:Aniline Compounds / Q000737:chemistry*; D054879:Halogenation; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D000814:Aniline Compounds
3BDPA; MEP; NBO; NLMO; PED