کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1230833 1495248 2014 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Quantum-chemical (DFT, MP2) and spectroscopic studies (FT-IR and UV) of monomeric and dimeric structures of 2(3H)-Benzothiazolone
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Quantum-chemical (DFT, MP2) and spectroscopic studies (FT-IR and UV) of monomeric and dimeric structures of 2(3H)-Benzothiazolone
چکیده انگلیسی


• Molecular structure of 2(3H)-Benzothiazolone and its tautomeric forms (the thiol and keto forms) was investigated.
• Spectroscopic properties of molecule were examined by FT-IR and UV–vis techniques.
• The effects of molecular association through NH…O hydrogen bonding was discussed.
• NLO properties and NBO analysis were investigated.

Molecular geometry and vibrational wavenumbers of 2(3H)-Benzothiazolone (C7H5NSO, HBT) was investigated using density functional (DFT/B3LYP) method with 6-311+G(d,p) basis set. The vibrational wavenumbers are found to be in good agreement with experimental FT-IR spectra. Hydrogen-bonded dimer of HBT, optimized by counterpoise correction, was studied by MP2 and DFT/B3LYP at the 6-311+G(d,p) level and the effects of molecular association through NH---O hydrogen bonding were discussed. A detailed analysis of the nature of the hydrogen bonding, using topological parameters, such as electronic charge density, Laplacian, kinetic and potential energy density evaluated at bond critical points (BCP) has also been presented. The UV absorption spectra of the compound dissolved in ethanol and chloroform solutions were recorded in the range of 200–600 nm. The UV–vis spectrum of the title molecule was also calculated using TD-DFT method. The calculated energy and oscillator strength almost exactly reproduce the experimental data. Total and partial density of state (TDOS, PDOS) of the HBT in terms of HOMOs and LUMOs and molecular electrostatic potential (MEP) were calculated and analyzed. The electric dipole moment, polarizability and the first static hyper-polarizability values for HBT were calculated at the DFT/B3LYP with 6-311+G(d,p) basis set. The results also show that the HBT molecule may have nonlinear optical (NLO) comportment with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 120, 24 February 2014, Pages 126–136
نویسندگان
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