Abstract:The first synthetic pathway for the directed preparation of three novel polyoxovanadates-based copper frameworks (POVCFs), i.e., [Cu0.5(1-ipIM)2]2[V4O11] (POVCFs 1) and [Cu(1-ipIM)2](VO3)2 (POVCFs 2) and [Cu(1-pIM)4](HpIM)4[V10O28] (POVCFs 3) (1-ipIM = 1-isopropylimidazole;...
“…The eight terminal V=O t bond lengths are the smallest ones with values in the range of 1.6033(19)-1.6111(18) Å. Lastly, the V-V distances are between 3.1053 (6) and 3.0171 (6) Å. The bond distances are similar to [V 10 O 28 ] 6− units found in the literature (Kumagai et al, 2002;Huang et al, 2020). The excellent quality of X-ray diffraction data allowed to localize the hydrogen atoms within the decavanadate cluster in O10 atom, led by an inversion center to diprotonated decavanadate units [H 2 V 10 O 28 ] 4− .…”
Section: Crystalsupporting
confidence: 78%
“…Vanadium compounds can also be used in a wide variety of catalytic processes, and many research papers and reviews on specific themes of vanadium catalysts have lately been published ( Huang et al, 2020 ; Sutradhar et al, 2020 ). Decavanadates have a wide range of applications in biology; however, several papers have shown that they can also work as a catalyst ( Hill and Bouchar, 1985 ; Steens et al, 2010 ; Foster et al, 2011 ) and recently for the photochemical oxidation of water to dioxygen ( Buvailo et al, 2020 ).…”
The synthesis and theoretical-experimental characterization of a novel diprotanated decavanadate is presented here due to our search for novel anticancer metallodrugs. Tris(2-pyridylmethyl)amine (TPMA), which is also known to have anticancer activity in osteosarcoma cell lines, was introduced as a possible cationic species that could act as a counterpart for the decavanadate anion. However, the isolated compound contains the previously reported vanadium (V) dioxido-tpma moieties, and the decavanadate anion appears to be diprotonated. The structural characterization of the compound was performed by infrared spectroscopy and single-crystal X-ray diffraction. In addition, DFT calculations were used to analyze the reactive sites involved in the donor-acceptor interactions from the molecular electrostatic potential maps. The level of theory mPW1PW91/6–31G(d)-LANL2DZ and ECP = LANL2DZ for the V atom was used. These insights about the compounds’ main interactions were supported by analyzing the noncovalent interactions utilizing the AIM and Hirshfeld surfaces approach. Molecular docking studies with small RNA fragments were used to assess the hypothesis that decavanadate’s anticancer activity could be attributed to its interaction with lncRNA molecules. Thus, a combination of three potentially beneficial components could be evaluated in various cancer cell lines.
“…The eight terminal V=O t bond lengths are the smallest ones with values in the range of 1.6033(19)-1.6111(18) Å. Lastly, the V-V distances are between 3.1053 (6) and 3.0171 (6) Å. The bond distances are similar to [V 10 O 28 ] 6− units found in the literature (Kumagai et al, 2002;Huang et al, 2020). The excellent quality of X-ray diffraction data allowed to localize the hydrogen atoms within the decavanadate cluster in O10 atom, led by an inversion center to diprotonated decavanadate units [H 2 V 10 O 28 ] 4− .…”
Section: Crystalsupporting
confidence: 78%
“…Vanadium compounds can also be used in a wide variety of catalytic processes, and many research papers and reviews on specific themes of vanadium catalysts have lately been published ( Huang et al, 2020 ; Sutradhar et al, 2020 ). Decavanadates have a wide range of applications in biology; however, several papers have shown that they can also work as a catalyst ( Hill and Bouchar, 1985 ; Steens et al, 2010 ; Foster et al, 2011 ) and recently for the photochemical oxidation of water to dioxygen ( Buvailo et al, 2020 ).…”
The synthesis and theoretical-experimental characterization of a novel diprotanated decavanadate is presented here due to our search for novel anticancer metallodrugs. Tris(2-pyridylmethyl)amine (TPMA), which is also known to have anticancer activity in osteosarcoma cell lines, was introduced as a possible cationic species that could act as a counterpart for the decavanadate anion. However, the isolated compound contains the previously reported vanadium (V) dioxido-tpma moieties, and the decavanadate anion appears to be diprotonated. The structural characterization of the compound was performed by infrared spectroscopy and single-crystal X-ray diffraction. In addition, DFT calculations were used to analyze the reactive sites involved in the donor-acceptor interactions from the molecular electrostatic potential maps. The level of theory mPW1PW91/6–31G(d)-LANL2DZ and ECP = LANL2DZ for the V atom was used. These insights about the compounds’ main interactions were supported by analyzing the noncovalent interactions utilizing the AIM and Hirshfeld surfaces approach. Molecular docking studies with small RNA fragments were used to assess the hypothesis that decavanadate’s anticancer activity could be attributed to its interaction with lncRNA molecules. Thus, a combination of three potentially beneficial components could be evaluated in various cancer cell lines.
“…The structure of title hybrid dipyridylaminepolyoxovanadates is shown in the figure. Single crystal diffraction analysis of the title compound revealed that it Atom [12][13][14]. Each dpa ligand has a protonated hydrogen atom on the nitrogen of pyridinyl moiety.…”
C60H64N18O30V10, orthorhombic, Pbca (no. 61), a = 21.1781(19) Å, b = 14.4198(13) Å, c = 24.543(2) Å, V = 7495.2(12) Å3, Z = 4, Rgt(F) = 0.0538, wRref(F2) = 0.1482, T = 298 K.
“…Polyoxovanadates (POVs), are a class of vanadium-oxide clusters with reversible multi-electron redox transformations under mild conditions, which allow them to act as multi-functional catalysts in homogeneous or heterogeneous catalytic systems [3][4][5][6]. The functionalization of the POVs cluster can endow them more properties and thus exploration of new functionalized POVs structure is an interesting aspect in recent POVs chemistry [7,8].…”
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