Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O.
作者： Houssem Eddine Ahmed , Slaheddine Kamoun
DOI: 10.1016/J.SAA.2017.04.059
关键词:
摘要: The crystal structure of (C6H20N3)SbCl5·Cl·H2O is built up [NH3(CH2)3NH2(CH2)3NH3]3+ cations, [SbCl5]2- anions, free Cl- anions and neutral water molecules connected together by NH⋯Cl, NH⋯O OH⋯Cl hydrogen bonds. optical band gap determined diffuse reflection spectroscopy (DRS) 3.78eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO related properties the compound were calculated Density functional theory (DFT) using B3LYP method with GenECP sets. structural parameters (bond lengths angles) are in good agreement experimental XRD data. unscaled wavenumbers scaled proper scaling factor 0.984. Acceptable consistency was observed between results. assignments made on basis potential energy distribution (PED) Vibrational Energy Distribution Analysis (VEDA) software. study extended to calculate various like ionization potential, electron affinity, global hardness, electro-chemical electronegativity electrophilicity given molecule.
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