کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9770304 1501945 2005 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Analysis of the vibrational spectra of trans-N,N′-bis-salicylidene-1′,2′-cyclohexanediamine tautomers
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Analysis of the vibrational spectra of trans-N,N′-bis-salicylidene-1′,2′-cyclohexanediamine tautomers
چکیده انگلیسی
The vibrational spectra of two tautomeric forms of trans-N,N′-bis-salicylidene cyclohexanediamine (OHN-sal and NHO-sal) as well as the reference compound with weak hydrogen bond (OH-sal) have been analysed using DFT and HF methods. The results have revealed the most important spectroscopic consequences of formation of the medium strength intramolecular OH⋯N hydrogen bond and the proton transfer in Schiff bases. The IR spectrum of OHN-sal calculated by the B3LYP/6-31G(d,p) method is in a satisfactory agreement with the experimental one. The discrepancies result from the neglect of the anharmonicity correction and intermolecular interactions. The HF/6-31G level of theory do not reproduce correctly the intramolecular hydrogen bond in the Schiff base studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 738, Issues 1–3, 14 March 2005, Pages 15-24
نویسندگان
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