کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590537 | 1507002 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational analysis of the inelastic neutron scattering spectrum of tetracyanoethylene-hexamethylbenzene by electronic structure calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The vibrational spectrum of the electron donor-acceptor complex formed from tetracyanoethylene and hexamethylbenzene was measured at 15Â K by inelastic neutron scattering (INS). Direct analysis of the measured spectra was accomplished using both an isolated complex approximation at the B3LYP/6-31G** theory level and a full periodic representation at the BLYP/dnd theory level. Six intermolecular modes were identified below 100Â cmâ1. The 165Â cmâ1 vibrational mode was identified to arise from the TCNE symmetric bend but a small component from the first overtone of v8 was also found. Comparison of the observed and calculated INS spectra revealed that the BLYP/dnd calculations for the crystalline solid provide a good description of the experimental INS spectrum and clearly demonstrates the power of the combined experimental/theoretical approach.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 195-202
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 195-202
نویسندگان
Jennifer A. Ciezak, Bruce S. Hudson,