کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1232557 968793 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational spectra of phenyl acridine-9-carboxylates and their 10-methylated cations: A theoretical and experimental study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Vibrational spectra of phenyl acridine-9-carboxylates and their 10-methylated cations: A theoretical and experimental study
چکیده انگلیسی
Infrared spectra of phenyl acridine-9-carboxylates and their 10-methylated cationic derivatives were recorded and discussed. Experimental data were compared with theoretically predicted transitions at the DFT level of theory (using the B3LYP functional and 6-31G** basis set) for optimized geometries of molecules. Substitution influences the values of the wavenumbers of characteristic stretching and bending modes, i.e. those corresponding to ester groups and fragments of molecules containing a heterocyclic nitrogen atom. The experimentally determined transitions of selected groups of atoms correlate well with the theoretically predicted values. Interdependences among some theoretically derived physicochemical features of the compounds and IR frequencies of selected bands are also discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 75, Issue 5, May 2010, Pages 1546-1551
نویسندگان
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