24 تیر 1403
سيد مجيد هاشمي

سید مجید هاشمی

مرتبه علمی: استادیار
نشانی: دانشکده علوم و فناوری نانو و زیستی - گروه شیمی
تحصیلات: دکترای تخصصی / شیمی
تلفن: -
دانشکده: دانشکده علوم و فناوری نانو و زیستی

مشخصات پژوهش

عنوان DFT study of nucleophilicity of organometallic (2,2'-bipyridine)platinum(II) complexes
نوع پژوهش مقالات در نشریات
کلیدواژه‌ها
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مجله JOURNAL OF ORGANOMETALLIC CHEMISTRY
شناسه DOI
پژوهشگران سید مجید هاشمی (نفر اول)

چکیده

The structures of [Pt(bpy)R2] complexes (bpy = 2,2'-bipyridine, R = Me, Ph, 4-MeC6H4, 4-MeOC6H4, 3-MeOC6H4, 4-NMe2C6H4, 4-FC6H4, 3-FC6H4, 4-ClC6H4, CCH, CCPh, CF3, CN) were optimized. Energy of neutral, cationic and anionic forms of these complexes were calculated at the B3LYP/6-311G(d,p) level of theory. Nucleophilicity indexes and electron-donating powers were calculated for these complexes. A relatively good correlation for nucleophilicity index and a very good correlation for electron-donating power were found between these descriptors and logk2 (when available) (k2 is the second order rate constants for oxidative addition of methyl iodide on these complexes). Also a good correlation was found between the energy of platinum dZ2 orbital and logk2. The condensed-to-atom Fukui functions for nucleophilic and electrophilic attacks on these complexes show that in all of these complexes, Pt center is the especially preferable site for electrophilic attack. These observations support the mechanism of SN2 type for oxidative addition of polar organic reagents on organoplatinum(II) complexes.