کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1233550 968811 2011 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational spectroscopy investigation and HOMO, LUMO analysis using DFT (B3LYP) on the structure of 1,3-dichloro 5-nitrobenzene
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Vibrational spectroscopy investigation and HOMO, LUMO analysis using DFT (B3LYP) on the structure of 1,3-dichloro 5-nitrobenzene
چکیده انگلیسی

Vibrational spectral measurements, namely, FT-infrared (4000–400 cm−1) and FT-Raman (3500–50 cm−1) spectra have been made for 1,3-dichloro 5-nitrobenzene (DCNB) and assigned to different normal modes of the molecule. Optimized geometrical structure, harmonic vibrational frequencies, intensities, Mulliken's net charges and several thermodynamic parameters in the ground state have been computed by the B3LYP, density functional method using 6-311+G(d,p),6-311++G(d,p) basis sets. Complete assignments of the observed spectra have been proposed. Most of the modes have wave numbers in the expected range. Coupling of vibrations has been determined by calculating total energy distributions (TED) with the help of specific scaling procedures. The calculated HOMO and LUMO energies and electrostatic potential shows that charge transfer occurs within the molecule. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra.

. Vibrational spectral measurements, namely, FT-infrared (4000–400 cm−1) and FT-Raman (3500–50 cm−1) spectra have been made for 1,3-dichloro 5-nitrobenzene (DCNB) and assigned to different normal modes of the molecule. Optimized geometrical structure, harmonic vibrational frequencies, intensities, Mulliken's net charges and several thermodynamic parameters in the ground state have been computed by the B3LYP, density functional method using 6-311+G(d,p),6-311++G(d,p) basis sets. Complete assignments of the observed spectra have been proposed. Most of the modes have wave numbers in the expected range. Coupling of vibrations has been determined by calculating total energy distributions (TED) with the help of specific scaling procedures. The calculated HOMO and LUMO energies and electrostatic potential shows that charge transfer occurs within the molecule. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra.Figure optionsDownload as PowerPoint slideHighlights
• Influence of NO2 group and the electron withdrawing nature of chlorine atom discussed using Mulliken's charges.
• HOMO and LUMO energy gap explains the eventual charge transfer interactions taking place within the molecule.
• Electrostatic potential surface provides a visual representation of the chemically active sites and comparative reactivity of atoms.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 81, Issue 1, 15 October 2011, Pages 242–250
نویسندگان
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