Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate
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چکیده
منابع مشابه
Molecular structure, FT-IR and FT-Raman spectra and HOMO- LUMO analysis of 2-methoxy-4-nitroaniline using ab initio HF and DFT (B3LYP/B3PW91) calculations
Fourier-Transform infrared and Fourier-Transform Raman spectra of 2-methoxy-4nitroaniline(2M4NA) was recorded in the region 4000 – 400 cm and 3500 – 100 cm .Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 2M4NA were carried out by ab initio HF/6-311G(d,p) and DFT (B3LYP/6-311G(d,p) and B3PW91/6-311G(d,p)) levels of theory with complete relaxation ...
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ژورنال
عنوان ژورنال: Bilge International Journal of Science and Technology Research
سال: 2018
ISSN: 2587-0742
DOI: 10.30516/bilgesci.354763