کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590543 | 1507002 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ï/Ï* and Ï/Ï* Two-center three-electron bonding in complexes formed between charged thiocyanate and X radicals (X=Cl, Br, I and SCN)
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Structure, bonding and spectra of various intermediates formed on the reaction of thiocyanate anion (SCNâ) with Cl, Br, I and SCN radicals are investigated following ab initio electronic structure theory with 6-311+G(d) set of basis function. Visualization of relevant localized MOs in SCNXâ systems (X=Cl, Br, I and SCN) depicts the presence of a Ï type two-center three-electron (2c-3e) bond between two hetero atoms and the optical absorption is assigned to ÏâÏ* transition. However, dimer radical cation, (SCN)2·+ shows the formation of a Ï type 2c-3e bond between two hetero atoms and the corresponding optical absorption is assigned to ÏâÏ* transition.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 241-245
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 241-245
نویسندگان
Arup Kumar Pathak, Tulsi Mukherjee, Dilip Kumar Maity,