کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10571252 | 975089 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory studies on a designed photoactive {FeNO}6 nitrosyl and the corresponding photoinactive {FeNO}7 species: Insight into the origin of NO photolability
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی معدنی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Density functional theory studies on a designed photoactive {FeNO}6 nitrosyl and the corresponding photoinactive {FeNO}7 species: Insight into the origin of NO photolability Density functional theory studies on a designed photoactive {FeNO}6 nitrosyl and the corresponding photoinactive {FeNO}7 species: Insight into the origin of NO photolability](/preview/png/10571252.png)
چکیده انگلیسی
⺠DFT and TDDFT calculations on a photoactive {FeNO}6 (1) and its photoinactive {FeNO}7 (2) congener have been performed. ⺠The calculations support Fe(II)-NO+ and Fe(II)-NO assignment for 1 and 2, respectively. ⺠Low energy transitions from MOs with appreciable carboxamido character to Fe-NO antibonding MOs in 1 leads to NO photolability. ⺠The excess electron density on the NO moiety in 2 does not favor such transitions and makes it insensitive to light.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Inorganica Chimica Acta - Volume 367, Issue 1, 28 February 2011, Pages 194-198
Journal: Inorganica Chimica Acta - Volume 367, Issue 1, 28 February 2011, Pages 194-198
نویسندگان
Nicole L. Fry, Xiao P. Zhao, Pradip K. Mascharak,