title: Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N'-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine.
abstract: In the present work, we have synthesized and reported a combined experimental and theoretical study on the molecular structure, vibrational spectra and HOMO-LUMO analysis of N,N'-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine (C20N6H22). The FT-IR and FT-Raman spectra of N,N'-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine were recorded. The molecular geometry, harmonic vibrational wavenumbers and bonding features of the title molecule in the ground-state have been calculated by using the density functional B3LYP method with 6-31G(d) as basis set. Non-linear optical (NLO) behavior of the N,N'-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine was investigated by determining the electric dipole moment μ, polarizability α, and hyperpolarizability β using the above mentioned basis set. The molecular properties such as ionization potential, electro-negativity, chemical potential, electrophilicity have been deduced from HOMO-LUMO analysis employing the same basis set. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Finally, the calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra.
authors.affiliation: Department of Chemistry, SRM University, Ramapuram Campus, Chennai, Tamil Nadu, India. Electronic address: mkrkavipriya@yahoo.co.in.
authors.forename: R
authors.initials: R
authors.lastname: Kavipriya
authors.affiliation: Department of Chemistry, SRM University, Ramapuram Campus, Chennai, Tamil Nadu, India.
authors.forename: Helen P
authors.initials: HP
authors.lastname: Kavitha
authors.affiliation: Department of Chemistry, Annamalai University, Annamalai Nagar, Tamil Nadu, India.
authors.forename: B
authors.initials: B
authors.lastname: Karthikeyan
authors.affiliation: Department of Physics, SRM University, Ramapuram Campus, Chennai, Tamil Nadu, India.
authors.forename: A
authors.initials: A
authors.lastname: Nataraj
mesh_terms: D003959:Diamines / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D010880:Piperidines / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014227:Triazines / Q000737:chemistry*; D014732:Vibration
chemical_list: D003959:Diamines; D010880:Piperidines; D014227:Triazines
keywords: Density functional theory; HOMO–LUMO analysis; N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine; Vibrational spectra