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عنوان البحث
The Nature Of Metal-Metal Bonding In Re-, Ru- And Os-Corrole Dimers
عنوان المجلة
Rsc Advances
ISSN-2046-2069
تفاصيل النشر
سنة النشر - 2022 / الفهرس الاصلي للمجلة - 12 : 29 (عدد الصفحات 7)
تصنيف البحث
Chemistry - المجموعة الطبية
رابط DOI
#
رابط البحث
فتح في موقع المجلة الرسمي
البحث والاستدامة
غير مرتبط باهداف التنمية المستدامة  
البحث والمجتمع
غير محدد
الكلمات المفتاحية
metal complexes-CASSCF calculations-[{Re[TpXPC]}2]0

اسم الباحثجهة الانتساببلد الباحث
محمد عبيس حمزه كلية الصيدله العراق

"Green chemistry has become a fruitful approach for the synthesis of semiconductors and nanoparticles with various applications. Herein, we synthesized ZnO hexagonal nanoparticles (HNPs) by green precipitation method using fresh local Ziziphus leaf extract (Rhamnaceae) with a heating range of 60–80 in an alkaline medium. It was calcinated on a furnace at 500 °C for 2 h. to get a very fine and homogeneous pale-yellow powder which is then loaded with either metronidazole or clindamycin. The physical character- izations of the particles’ morphology, size, and purity were measured using the Scanning electron microscope, UV-spectroscopy, and the Fourier transform infrared spectroscope. The size of ZnO nanoparticles (44.63 nm) was measured using scanning electron microscopy (SEM), and the mean crystal size of the precursor (17.37 nm) was measured using X-ray diffraction methods (XRD). The antibacterial activity of these particles was measured against Staphylococcus aureus bacterial strains and analyzed using a “well-diffu- Studies of multiple bonding between transition metal complexes offer fundamental insight into the nature of bonding between metal ions and facilitate predictions of the physical properties and the reactivities of metal complexes containing metal–metal multiple bonds. Here we report a computational interrogation on the nature of the metal–metal bonding for neutral, oxidized, and reduced forms of dinuclear rhenium and osmium corrole complexes, [{Re[TpXPC]}2]0/1+/1 and [{Os[TpXPC]}2]0/1+/1, using a complete active space self-consistent (CASSCF) methodology and density functional theory (DFT) calculations. For [{Re[TpXPC]}2]0, [{Ru[TpXPC]}2]0, and [{Os[TpXPC]}2]0, CASSCF calculations shows that the effective bond order is 3.29, 2.63, and 2.73, respectively. On their oxidized forms, [{Re[TpXPC]}2]1+, [{Ru[TpXPC]}2]1+, and [{Os[TpXPC]}2]1+ molecules, the results indicate an electron removal from a ligand-based orbital, where [{Re[TpXPC]}2]1+ gives slightly different geometry from its neutral form due to populating the * orbital. In this regard, the CASSCF calculations give an effective bond order of 3.25 which is slightly lower than in the [{Re[TpXPC]}2]0. On their reduced forms, the electron addition appears to be in the metal-based orbital for [{Re[TpXPC]}2]1 and [{Ru[TpXPC]}2]1 whereas in the ligand-based orbital for the Os-analogue which has no effect on the Os–Os bonding, an effective bond order of 3.18 and 2.17 is presented for the [{Re[TpXPC]}2]1 and [{Ru[TpXPC]}2]1, respectively, within the CASSCF simulations. These results will further encourage theoreticians and experimentalists to design metalloporphyrin dimers with distinct metal–metal bonding.