کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416502 | 1506886 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electrostatic effects on the energetics and geometry of a cyanine dye
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Computations using B3LYP density functional method with 6-31G (d,p) and 6-311Â +Â G (d,p) basis sets were carried out on a cationic cyanine dye at various locations of the Brâ counter ion. It was found that the Brâ position and its accompanying electric field have a significant affect on the charge distribution within the cationic dye. Furthermore, the enthalpy of anion/cation interaction was highly sensitive to the Brâ location. Bringing the Brâ either closer or further than the optimum is substantially destabilizing. The flexible cyanine dye molecule tends to fold to accommodate electrostatic interactions. On the other hand, less activation energy was required for the approach of Fâ towards the cyanine dye (6Â kcal/mol vs. 15Â kcal/mol for the Brâ approach).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 959, Issues 1â3, 15 November 2010, Pages 87-91
Journal: Journal of Molecular Structure: THEOCHEM - Volume 959, Issues 1â3, 15 November 2010, Pages 87-91
نویسندگان
Rafik Karaman, Fredric M. Menger,