کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1237557 | 968898 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum chemistry studies of far-infrared spectra of aromatic urethanes
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Restricted Hartree-Fock and density function calculations (B3LYP), using 6-311++G(d,p), have been used to investigate the far infrared spectra of aromatic urethanes, synthesized on the basis of 2,4-and 2,6-toluene diisocyanate (2,4-TDI, 2,6-TDI), and the spectrum of ethylphenylurethane. It is shown, that the region of frequencies of 100-200Â cmâ1 is associated primarily with torsional vibrations of methyl groups. For almost all studied urethanes, the bands are observed in the region 385-340Â cmâ1, which is associated with in plane deformations of angles CCNC, COC and CNC of the urethane groups according to the calculations. The bands, observed at 300-320 and 260-280Â cmâ1, are assigned to in plane and out of plane deformations of the urethane skeleton, which are mixed with vibrations of methyl group connected to the benzene ring.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 1, 1 November 2008, Pages 238-244
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 1, 1 November 2008, Pages 238-244
نویسندگان
L.I. Maklakov, G.G. Suchkova,