مشخصات پژوهش

عنوان	Synthesis, characterization, crystal structure and DFT study of a dinuclear zinc(II) macrocyclic complex
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	Dizinc(II) complex DFT study Tetraaza macrocyclic ligand Methoxy-bridged complexes Hirshfeld surface analysis
چکیده	This paper reports the synthesis, structure, DFT study and Hirshfeld surface analysis of a bimetallic zinc(II) complex with a rigid 20-membered N4 macrocyclic ligand having composition [Zn2([20]mbz2N4)Br2(OCH3)]2·[ZnBr4]·2CH3OH. Single crystal X-ray diffraction indicates that this complex consists of two N2BrO donor sets with distorted tetrahedral coordination environments around the zinc(II) ions. The noncovalent interactions in the complex result in the generation of two-dimensional network. Also, density functional calculations indicated that HOMO → LUMO electronic excitation is an n → π* excitation and the external Br atom is the most chemically active site of the synthesized complex.
پژوهشگران	ابوالفضل حسینی یزدی (نفر ششم به بعد)، قدرت محمودی (نفر ششم به بعد)، پیوتر گارزارک (نفر پنجم)، علی اکبر خاندار (نفر چهارم)، ری بوچر (نفر سوم)، امیر ناصر شمخالی (نفر دوم)، مرجان عابدی (نفر اول)