کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411590 | 1501868 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synthesis, crystal structure and DFT studies of 3,4-bis-(2-chloro-phenyl)-2-oxa-bicyclo [2.2.1] heptan-6-one
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Synthesis, crystal structure and DFT studies of 3,4-bis-(2-chloro-phenyl)-2-oxa-bicyclo [2.2.1] heptan-6-one Synthesis, crystal structure and DFT studies of 3,4-bis-(2-chloro-phenyl)-2-oxa-bicyclo [2.2.1] heptan-6-one](/preview/png/1411590.png)
چکیده انگلیسی
A bicyclic 3,4-bis-(2-chloro-phenyl)-2-oxa-bicyclo[2.2.1]heptan-6-one (3) was synthesized and characterized by single-crystal X-ray analysis. The compound crystallizes in orthorhombic system, space group Pna21, with a = 18.813(3) Ã
, b = 11.198(2) Ã
, c = 7.1985(13) Ã
, VÂ =Â 1516.5(5)Â Ã
3, Z = 4. The lactone ring in (3) adopts a boat conformation and is folded about the bridgehead CC bond by 109.5(1)°. The crystal packing of (3) exhibits intermolecular CHâ¯O hydrogen bonds forming C(8) and C(4) chains propagating parallel to the [0 1 0] and [0 0 1] directions, respectively, which are further linked via CHâ¯Ï (arene) hydrogen bonds to generate a three dimensional network. The molecular geometries and electronic structure of (3) were calculated at the DFT level using the hybrid exchange-correlation functional, BLYP. The HOMO-LUMO gap in (3) (4.15 eV) indicates a high kinetic stability of the title compound.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 920, Issues 1â3, 28 February 2009, Pages 114-118
Journal: Journal of Molecular Structure - Volume 920, Issues 1â3, 28 February 2009, Pages 114-118
نویسندگان
Dipak K. Hazra, Monika Mukherjee, Subodh Kumar,