کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1257406 | 971561 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The photochromic ring-opening reaction of spiropyran (SP) has been investigated by a realistic semiclassical dynamics simulation, accompanied by SA3-CASSCF(12,10)/MS-CASPT2 potential energy curves (PECs) of S0–S2. The main simulation results show the dominate pathway corresponds to the ring-opening process of trans-SP to form the most stable merocyanine (MC) product. These findings provide more important complementarity for interpreting experimental observations.
A realistic semiclassical dynamics simulation shows the ring-opening reaction process from the excited spiropyran (SP) to the trans–cis–cis merocyanine (MC-TCC) then to MC-CCC, and finally to the stable MC-TTC product.Figure optionsDownload as PowerPoint slide
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Chemical Letters - Volume 25, Issue 5, May 2014, Pages 727–731
Journal: Chinese Chemical Letters - Volume 25, Issue 5, May 2014, Pages 727–731
نویسندگان
Gao-Hong Zhai, Pei Yang, Shao-Mei Wu, Yi-Bo Lei, Yu-Sheng Dou,