کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1234721 1495285 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT study of structural, electronic, vibrational, and magnetic properties of the chirality cage-like molecule C24O12
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
DFT study of structural, electronic, vibrational, and magnetic properties of the chirality cage-like molecule C24O12
چکیده انگلیسی
Bonding, vibrational and magnetic properties of the cage-like molecule C24O12 are studied by DFT calculations. Infrared- and Raman-active vibrational frequencies of the cage-like molecule C24O12 are assigned. Two 13C and one 17O nuclear magnetic resonance (NMR) spectral signals of the cage-like molecule C24O12 are characterized. Heat of formation of the cage-like molecule C24O12 is estimated. Compared to C60 and the cage-like molecule C24O12, only from the thermodynamic points of view, C24O12 is more stable than C60. Thus we believe that the cage-like molecule C24O12 has sufficient stability to allow its experimental preparation. We proposed that it could be synthesized by using the condensation of molecules C6(OH)6 and C12Cl12. Since the symmetry of C24O12 is D6, it is a chiral molecule.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 70, Issue 5, October 2008, Pages 1141-1145
نویسندگان
, ,