کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591328 | 1507013 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio calculated structures of conformers for 1,3-dimethoxy-p-tert-butylcalix[4]crown-5-ether complexed with potassium cation
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Stable molecular conformations were calculated for the 1,3-dimethyl ether of p-tert-butylcalix[4]crown-5-ether (1) in the various conformers and their potassium-ion complexes. The structures of three distinct conformations have been optimized using ab initio RHF/6-31G methods. After geometry optimizations, B3LYP/6-31+G(d,p) single point calculations of the final structures are done to include the effect of electron correlation and the basis set with diffuse function and polarization function. Relative stability of free host 1 is in following order: cone (most stable)>partial-cone>1,3-alternate conformer. For two different kinds of complexation mode, the potassium cation in the crown-5-ether moiety (cr) has much better complexation efficiency than in the benzene-rings (bz) pocket for all three kinds of conformation of host molecule 1. The relative stability of complex (1+K+) in the cr-binding mode is in following order: cone â¼1,3-alternate>partial-cone conformer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 722, Issues 1â3, 2 May 2005, Pages 117-123
Journal: Journal of Molecular Structure: THEOCHEM - Volume 722, Issues 1â3, 2 May 2005, Pages 117-123
نویسندگان
Jong-In Choe, Suk-Kyu Chang, Sik Lee, Shinkoh Nanbu,