مشخصات پژوهش

صفحه نخست /Coordination polymers ...
عنوان Coordination polymers fabricated from Cd(NO3)2 and N,N′,O-pincer-type isonicotinoylhydrazone-based polytopic ligands – an insight from experimental and theoretical investigations†
نوع پژوهش مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها coordination polymers
چکیده Three cadmium(II) coordination polymers, namely {[Cd(HLI)(NO3)2]·0.5MeOH}n (1), {[Cd(HLII)(NO3)2]·EtOH}n (2), and [Cd2(LII)2(NO3)2]n (3), have been self-assembled from Cd(NO3)2 and N,N′,O-pincer-type isonicotinoylhydrazone-based ditopic ligands (HLI = N′-(pyridin-2-ylmethylene)isonicotinohydrazide and HLII = N′-(1-(pyridin-2-yl)ethylidene)isonicotinohydrazide) and have been characterized experimentally and by DFT computations. In compounds 1 and 2, the corresponding ligand is coordinated to the metal center in the keto form and acted as a tetradentate chelating–bridging agent in which the nitrogen atom of the 4-pyridine ring is coordinated to the cadmium center of the neighboring unit, yielding 1D zig-zag coordination polymers. In compound 3, the ligand was singly-deprotonated and is coordinated in the enolic form with the nitrate ion further acted as a bridging agent, yielding a 2D network. It is revealed by the extended transition state natural orbital for chemical valence (ETS-NOCV) charge and energy decomposition scheme that typical hydrogen bonds O–H⋯O and N–H⋯O, which constitute the networks of 1 and 2, though dominated by a classic Coulomb term, are characterized by an equally important London dispersion constituent due to extra π⋯π and C–H⋯X contacts (X = O, H–C, H–N). The architecture of 3 is due to ionic and dative-covalent Cd–X (X = N, O) bonds as well as London dispersion-driven homopolar dihydrogen C–H⋯H–C and C–H⋯O interactions. NOCV-based representation allowed us to determine that hydrogen bonds O–H⋯O are twice weaker than the corresponding N–H⋯O in the networks of 1 and 2.
پژوهشگران دمیر سفین (نفر ششم به بعد)، فلیپ ساگان (نفر ششم به بعد)، مارسیز میتوراج (نفر ششم به بعد)، ماریا باباشینکا (نفر ششم به بعد)، والدمار منیکیوز (نفر پنجم)، جاناتان وایت (نفر چهارم)، علی اکبر خاندار (نفر سوم)، فرهاد اکبری افخمی (نفر دوم)، قدرت محمودی (نفر اول)