کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1252988 | 971057 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical Study on the Conformational Conversion of 1,3-Dioxane Inside a Capsular Host
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical Study on the Conformational Conversion of 1,3-Dioxane Inside a Capsular Host Theoretical Study on the Conformational Conversion of 1,3-Dioxane Inside a Capsular Host](/preview/png/1252988.png)
چکیده انگلیسی
The mechanism for the conformational conversion of 1.3-dioxane guest encapsulated inside a capsular host was theoretically investigated using semiempirical PM3 method and DFT methods. The free-state process of the conformational conversion of 1,3-dioxane was also investigated to make a comparison between the two different states using the same theory. The influences of the inner phase of the capsule on the conformational conversion of guest molecule were discussed via analyzing the comparative results. It was found that the capsular host could accommodate 1,3-dioxane within its cavity by the weak attractive interactions between host and guest, and it responds to the conformational conversion of guest by the deformation of hydrogen-bonding seam at the middle of the capsule. When entrapped in the capsule, the guest molecule undergoes the conformational conversion from chair form to twist-boat form slower than that under the free condition. The deformation of the capsule is favorable to maximize the attractive interactions between host and guest.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Research in Chinese Universities - Volume 24, Issue 2, March 2008, Pages 241-245
Journal: Chemical Research in Chinese Universities - Volume 24, Issue 2, March 2008, Pages 241-245
نویسندگان
WANG Ju, YANG Zuo-yin, WANG Xiu-li, ZHANG Jing-chang, CAO Wei-liang,