FT-IR and Raman spectra and vibrational investigation of bis (4-acetylanilinium) hexachlorostannate using DFT (B3LYP) calculation期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

FT-IR and Raman spectra and vibrational investigation of bis (4-acetylanilinium) hexachlorostannate using DFT (B3LYP) calculation

Affiliation:	1. Centro de Investigación en Materiales Avanzados, S.C. (CIMAV), Chihuahua/Monterrey, 120 Avenida Miguel de Cervantes, 31109 Chihuahua, Mexico;2. Centro de Investigación y de Estudios Avanzados del IPN (CINVESTAV) Querétaro, Libramiento Norponiente 2000, Fracc. Real de Juriquilla, 76230 Querétaro, Mexico;3. Chernivtsi National University, Kotsyubynsky Str. 2, 58012 Chernivtsi, Ukraine;1. AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, al. Mickiewicza 30, 30-059 Kraków, Poland;2. AGH University of Science and Technology, Academic Centre for Materials and Nanotechnology, al. Mickiewicza 30, Kraków, Poland;1. Instituto de Física, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia;2. Instituto de Física, Universidade Federal de Alagoas, Maceió-AL 57072-970, Brazil;3. Instituto de Física, Universidade Estadual de Campinas - Unicamp, Campinas - SP 13083-859, Brazil;1. Department of PG Studies and Research in Chemistry, Kuvempu University, Jnanasahyadri, Shankaragatta, 577451 Shimoga, Karnataka, India;2. Department of Chemistry, M. S. Ramaiah Institute of Technology, Bengaluru 560054, India;3. Department of P.G. Studies and Research in Biotechnology and Bioinformatics, Kuvempu University, Jnanasahyadri, Shankaragatta, 577451 Shimoga, Karnataka, India;4. Physical and Materials Chemistry Division, National Chemical Laboratory, Pune 411008, India;5. Functional Materials Division, CSIR-Central Electrochemical Research Institute, Karaikudi 630006, India

Abstract:	4-acetylanilinium was used as a ligand for the synthesis of the organic/inorganic compound bis (4-acetylanilinium) hexachlorostannate. Vibrational study in the solid state was performed by FT-Raman of the free 4-acetylanilinium ligand C₈H₉ON⁺ and by FT-IR and FT-Raman spectroscopies of the [C₈H₁₀NO]₂ SnCl₆ compound. The comparative analysis of the Raman spectra of the title compound with that of the free ligand was discussed. The structure of the [C₈H₁₀NO]₂SnCl₆ was optimized by density functional theory (DFT) using B3LYP method and shows that the calculated values obtained by B3LYP/LanL2DZ basis are in a better agreement with the experimental data reported by Song et al. (2011) [1] than those obtained by B3LYP/LanL2MB basis. The vibrational frequencies are calculated using density functional theory (DFT) with the B3LYP/LanL2DZ basis, and scaled by various factors. Root mean square (RMS) value was calculated and the small difference between experimental and calculated modes has been interpreted by intermolecular interactions in the crystal.

Keywords:	Organic–inorganic hybrid materials FT-IR and FT-Raman spectroscopies 4-aminoacetophenone DFT/B3LYP/LanL2DZ calculations
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