کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411473 | 1501862 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The molecular structures, conformations and force fields of bis(chloroimino)butanedinitrile as studied by gas-phase electron diffraction and quantum chemical calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Several models have been used in the gas-phase electron diffraction analysis. The most reliable results are expected to be obtained using a dynamic model where the large amplitude motion is simulated by a harmonic angular motion using a Gaussian distribution about the central CC bond. Only the planar anti-ZZ conformer was used in the final refinements due to the high energy difference to the other conformers. The most important bond distances (ra, Ã
ngstrom) and bond angles (â α, degrees) are [GED/MP2(Full)/aug-cc-pVTZ]: rC1C2 = [1.509(15), 1.460], rC2 = N3 = [1.295(6), 1.292], rN3Cl5 = [1.706(5), 1.696], rC2C7 = [1.434(11), 1.421], rC7N9 = [1.165(4), 1.170], â C1C2N3 = [114.5(11), 115.6], â C2N3Cl5 = [115.0(4), 115.0], â C1C2C7 = [118.8(8), 118.5], â C2C7N9 = [178.2(15), 177.4]. The dihedral angle N3C2C7N9 is 0°, i.e. the cyano groups are bended towards the Cl atom. Error estimates from electron diffraction are given as: Ïr = 2.5[Ïlsq2 + (0.001r)2]½ for bond distances and Ïâ  = 2.5Ïlsq for bond angles.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 928, Issues 1â3, 30 June 2009, Pages 182-188
Journal: Journal of Molecular Structure - Volume 928, Issues 1â3, 30 June 2009, Pages 182-188
نویسندگان
H. Thomassen, S. Gundersen, S. Samdal,