کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416380 | 1506887 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
“Face-to-back” photo-cyclodimerization of the malonaldehyde enol form with the strong intramolecular H-bond: A TD DFT theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: “Face-to-back” photo-cyclodimerization of the malonaldehyde enol form with the strong intramolecular H-bond: A TD DFT theoretical study “Face-to-back” photo-cyclodimerization of the malonaldehyde enol form with the strong intramolecular H-bond: A TD DFT theoretical study](/preview/png/5416380.png)
چکیده انگلیسی
In this investigation we discussed one possible mechanism of the photoinduced cyclodimerization of two malonaldehyde molecules to form the “face-to-back” cyclodimer. Linear interpolation in internal coordinates approach was applied to study the excited-state relaxation mechanisms at the TD DFT level with aug-cc-pVDZ basis functions. It was found that the formation of the cyclodimer occurs through the first 1ÏÏâ excited state which has a charge transfer character. We also found a radiationless relaxation path of the 1ÏÏâ excited state mediated by a So-S1 conical intersection.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 958, Issues 1â3, 30 October 2010, Pages 101-105
Journal: Journal of Molecular Structure: THEOCHEM - Volume 958, Issues 1â3, 30 October 2010, Pages 101-105
نویسندگان
Vassil B. Delchev,