مطالعات نظری بر روی ماهیت پیوندهای C→E و E→M در کمپلکس های [NHC→E2H4→M(CO)5] (E=Ge, Sn, Pb, M=Cr, Mo, W)

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Abstract:

در این پروژه مطالعات نظری بر روی  ساختار و ماهیت پیوندهای  C EوE M  در برخی از کمپلکس های N-هتروسیکلیک کاربن با فرمول عمومی   [NHC→E2H4→M(CO)5]; (E=Ge, Sn, Pb, M=Cr, Mo, W) در سطح تئوریM06/def2-TZVP  گزارش شده است. انرژی برهمکنش پیوندهای C E  و E M در کمپلکس های فوق  محاسبه و مقادیر حاصل نشان داد که انرژی برهمکنش پیوندهای C→E  و E→M  در حضور اتم M یکسان و با تغییر اتم E از Ge به سمت Pb کاهش می یابد. همچنین با استفاده از محاسبات NBO، مقدار بار اتم ها در کمپلکس‌ها، انتقال بار و مرتبه پیوند ویبرگ بررسی شد. همچنین آنالیز تفکیک انرژی (EDA) نیز  به منظور تعیین ماهیت پیوند های مورد بررسی در کمپلکس های اخیر توسط نرم­افزار  ADF انجام شد. نتایج  نشان داد که در این کمپلکس ها سهم ماهیت الکتروستاتیکی در پیوند های C→E  و E→M بیشتر از ماهیت کوالانسی است.

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Journal title

volume 12  issue 44

pages  23- 32

publication date 2017-09-23

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