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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