title: Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.
abstract: The FTIR and FT-Raman spectra of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol have been recorded in the region 4000-400 cm(-1)and 4000-100 cm(-1) respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental vibrational modes of the compound were carried out. The optimized molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering were calculated by HF and density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) quantum chemical method with 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p) basis sets. The theoretical and optimized geometric parameters and vibrational frequencies have been found in good agreement with the corresponding experimental data and results in the literature. Ultraviolet-visible spectrum of the title molecule was recorded and has been calculated using TD-DFT method. The first-order hyperpolarizability (βo) and other related properties (μ, αo) of the compound are calculated using DFT method on a finite field approach. The most stable geometry of the compound under investigation has been determined from the potential energy scan. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). Besides, molecular electrostatic potential (MESP), HOMO and LUMO analysis, Mulliken population analysis and several other thermodynamic properties were performed by HF and DFT method.
authors.affiliation: Department of Physics, Sri Chandrasekharendra Saraswathi Viswa MahaVidhyalaya, Kanchipuram 631 561, India. Electronic address: k_rajalakshmi123@yahoo.com.
authors.forename: K
authors.initials: K
authors.lastname: Rajalakshmi
authors.affiliation: PG & Research Department of Physics, Pachaiyappa's College, Chennai 600 030, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: PG & Research Department of Physics, Arignar Anna Government Arts College, Cheyyar 604 407, India.
authors.forename: S
authors.initials: S
authors.lastname: Kumaresan
mesh_terms: D002244:Carbon / Q000737:chemistry; D018360:Crystallography, X-Ray; D004977:Ethambutol / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D008968:Molecular Conformation; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D012542:Scattering, Radiation; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D002244:Carbon; D006859:Hydrogen; D004977:Ethambutol; D009584:Nitrogen; D010100:Oxygen
keywords: (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol; DFT; HF; HOMO–LUMO; Hyperpolarizability; NBO