کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5150790 | 1498683 | 2017 | 22 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spectroscopic and structural properties of phthalocyanines deduced from their frontier molecular orbitals (MOs) and MO calculations
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی معدنی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The variation in redox potentials of low-symmetry metallophthalocyanines (MPcs) can be deduced by carefully observing the shape of the frontier MOs, thus proving the existence of a close relationship between MOs and redox potentials. Pcs having the main band (Q-band) beyond 1000Â nm were designed and substantiated based on consideration of the size of coefficients of the MOs. Geometrical isomers of Pc derivatives can be discriminated (or identified) by MO calculations since experimental IR spectra can be convincingly well reproduced by calculated IR spectra. Similarly, it is shown that enantiomers can be identified by MO calculations since the calculated band intensities and centers were in close agreement to the experimental data. Some representative absorption spectra of 4nÏ porphyrinoids including Pcs are introduced and a method of interpretation using six frontier orbitals is presented.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Coordination Chemistry Reviews - Volume 345, 15 August 2017, Pages 31-41
Journal: Coordination Chemistry Reviews - Volume 345, 15 August 2017, Pages 31-41
نویسندگان
Tomonori Hoshi, Nagao Kobayashi,