مطالعه نظری برهمکنش های مولکولی مشتق های بنزن پارا استخلاف شده با هیدروژن سیانید

نوع مقاله : علمی-پژوهشی

نویسنده

واحد قوچان، دانشگاه آزاد اسلامی، قوچان، ایران

چکیده

در این مقاله اثرهای برهمکنش ­های غیر کووالانسی بررسی شده ­اند، جایی کههیدروژن سیانید  به عنوان یک دهنده پروتون و سامانه­ های π گوناگون مانند مشتق­ های بنزن پارا استخلاف شده (H، F، Cl، OH، SH، CH3 و NH2) به عنوان پذیرنده پروتون عمل کرده اند. کمپلکس ­ها با روش B3LYp با استفاده از مجموعه پایه6-311++G**بهینه شده­اند. انرژی برهمکنش بین مولکولی در همان سطح با خطای برهم نهی مجموعه پایه (BSSE) تصحیح ­شده است. افزون بر پارامترهای ساختاری و انرژی های پیوندی، ویژگی­های مکان شناختی چگالی بار الکترون با روش نظری کوانتوم اتم­ها در مولکول­ها (QTAIM) محاسبه ­شده است. افزون بر این، تجزیه و تحلیل اوربیتال پیوند طبیعی (NBO) برای به­ دست آوردن بینش دقیق ­تری در مورد ماهیت این برهمکنش ­ها به کار برده ­شده است. چندین همبستگی بین انرژی، پارامترهای ساختاری و مکان شناختی پیدا ­شده است. سرانجام، اثرهای برهمکنش ­ها بر روی داده های NMR برای بررسی بیش ­تر کمپلکس­های مطالعه شده، انجام ­شده است.

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مراجع

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