کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5415329 1393751 2010 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Microwave spectrum of (CH3)3CCN-SO3
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Microwave spectrum of (CH3)3CCN-SO3
چکیده انگلیسی
Eight rotational transitions of the complex (CH3)3CCN-SO3 have been recorded using pulsed-nozzle Fourier transform microwave spectroscopy and a series of ab initio calculations has been performed. The complex is a symmetric top with free or nearly free internal rotation of the SO3 and (CH3)3CCN subunits. The nitrogen-sulfur bond distance is determined to be 2.394(19) Å. Calculations at the MP2/aug-cc-pVTZ level/basis, which are in excellent agreement with the experimental results, give a binding energy of 11.0 kcal/mol relative to (CH3)3CCN and SO3. Physical properties of the system, including N-S bond length, N-S-O angle, binding energy, and the degree of electron transfer (obtained from Townes and Dailey analysis of the 14N nuclear quadrupole coupling constant) are compared with those of similar complexes. The proton affinity of the base is a useful parameter for ordering complexes in the series.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 262, Issue 2, August 2010, Pages 135-138
نویسندگان
, ,