کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1411108 985395 2007 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
An experimental and theoretical study of vibrational spectra of picolinamide, nicotinamide, and isonicotinamide
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
An experimental and theoretical study of vibrational spectra of picolinamide, nicotinamide, and isonicotinamide
چکیده انگلیسی

The molecular structures and vibrational spectra of the three isomers of pyridinecarboxamide (picolinamide, nicotinamide, isonicotinamide) were calculated with the Density Functional Theory (DFT) method using the B3LYP function and the 6-31++G(d,p), Z2PolX, Z3PolX basis sets. The calculations were performed by using the Gaussian98W packet program set. The total energy distributions (TED) of the vibrational modes of these molecules were calculated by using the Scale 2.0 program and the vibrational modes of the molecules were determined. The Scaled Quantum Mechanical (SQM) method was used in the scaling procedure. In the experimental part of the study, the solid phase FT-IR and Micro Raman spectra of the three isomers of pyridinecarboxamide have been recorded in the range of 4000–650 and 1200–100 cm−1, respectively. The calculated wavenumbers were compared to the corresponding experimental values. As a result, the observed bands of the three isomers of pyridinecarboxamide were assigned with good accuracy.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 826, Issue 1, 15 January 2007, Pages 6–16
نویسندگان
, , ,