استخدام QTAIMلتشخيص مركب للروثينيوم ثلاثي النوى

المؤلفون

  • Manal Abed Mohammed قسم العلوم الطبية الاساسية، كلية طب الاسنان، جامعة كربلاء، كربلاء، العراق https://orcid.org/0000-0002-5428-5908

DOI:

https://doi.org/10.21123/bsj.2023.7428

الكلمات المفتاحية:

روثينيوم كلوستر، AIM ، دالة الكثافة , لا بلاسين, عدم التمركز

الملخص

 

“[µ3-2، 5-dioxyocyclohexylidene) -bis ((2-hydrido) -nonacarbonyl-triruthenium]” الدراسات الطوبولوجية لـمركب 

 باستخدام نظرية QTAIM (نظرية الكم للذرات في الجزيئات) تم تشخيص المركب ضمن مستوى DFT حيث تتفق المتغيرات الطوبولوجية المقدرة مع الدراسات السابقة للمعقدات المعدنية الانتقالية المماثلة حيث أظهرت الدراسة لمكون الجسر الأساسي Ru3H2 وجود النقاط الحرجة للرابطة بين الذرات Ru(1),  Ru(2),Ru(3)  ونتيجة لتلك الدراسة تم حساب مؤشر عدم التمركز لها الترابط الكيميائي الخاص بمركز المعقد حيث وجد ان نوع الترابط هو 5C-5e .

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التنزيلات

منشور

2023-10-28

كيفية الاقتباس

1.
استخدام QTAIMلتشخيص مركب للروثينيوم ثلاثي النوى. Baghdad Sci.J [انترنت]. 28 أكتوبر، 2023 [وثق 20 مايو، 2024];20(5(Suppl.). موجود في: https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/7428

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