کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1409619 1501827 2011 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational and crystal structure analysis of a phenylenedioxydiacetic acid derivative
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Vibrational and crystal structure analysis of a phenylenedioxydiacetic acid derivative
چکیده انگلیسی
Computationally derived data has successfully assisted the characterisation of the Raman and infrared vibrational spectra of the phenylenedioxydiacetic acid (PDA) derivative 2,2′-[(4-nitro-1,2-phenylene)bis(oxy)]diacetate (I) in the solid state. X-ray diffraction analysis of (I), which crystallised in the non-centrosymmetric achiral space group Pca21, revealed the computationally predicted minimum energy geometry differed to that observed in the solid state molecule due to significant inter-molecular bonding, this was also confirmed computationally. Importantly, large deviations between the wavenumber of predicted and experimental vibrational modes only occurred with functional groups that engaged in inter-molecular bonding. From a comparison of the energies of the calculated and X-ray structural data the crystal packing forces in the solid-state was estimated at ≈240 kJ/mol.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 987, Issues 1–3, 22 February 2011, Pages 25-33
نویسندگان
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