کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1407416 1501906 2007 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Natural bond orbital analysis and vibrational spectroscopic studies of H-bonded N,N′-diphenylguanidinium nitrate
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Natural bond orbital analysis and vibrational spectroscopic studies of H-bonded N,N′-diphenylguanidinium nitrate
چکیده انگلیسی

NIR-FT Raman and FT-IR spectra of the crystallized biologically active molecule N,N′-diphenylguanidinium nitrate (DGN) have been recorded and analyzed using quantum chemical computations based on density functional theory. The extraordinary basicity and strong stability of this novel bioactive compound has been discussed as the consequence of resonance stabilization leading to Y-aromaticity and hydrogen bonding. This peculiar Y-delocalization character of DGN is well reflected in the optimized geometry and bond order (BO) calculations. The observance of the equality of C–N bond lengths in the protonated species indicates delocalization of the π-electron system. The spectroscopic and natural bonds orbital (NBO) analysis confirms the occurrence of strong network of inter molecular hydrogen bonds. The changes in electron density in the global minimum and in the energy of hyperconjugative interactions of DGN calculated by second order perturbation theory have been studied extensively in comparison with the values of the neutral species. The observed characteristic ring vibrations are well fit with the theoretical values calculated at B3LYP/6-31G∗ level.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 830, Issues 1–3, 30 March 2007, Pages 156–166
نویسندگان
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