超声辅助合成草莓状纳米结构三苯基锡 (IV) 加合物作为制备纳米尺寸 SnP2O7 的前体：晶体结构和 DFT 计算,Journal of Molecular Structure

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超声辅助合成草莓状纳米结构三苯基锡 (IV) 加合物作为制备纳米尺寸 SnP2O7 的前体：晶体结构和 DFT 计算
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2021-04-01 , DOI: 10.1016/j.molstruc.2020.129630
Mahtab Alipour , Niloufar Dorosti , Maciej Kubicki

摘要合成了磷酰胺的三苯基锡 (IV) 加合物，分子式为 [Sn(Ph)3Cl(L1)] (C1)，L1 = N-苯基-N´,N´´-双（五亚甲基）磷酰胺并通过元素分析和红外光谱表征。在晶体结构中，锡 (IV) 环境采用扭曲的三角双锥几何结构，在赤道面上具有三个苯基、一个氯原子和轴向位点的配体氧原子。Hirshfeld 表面分析和指纹图用于研究导致晶体结构的分子间相互作用。该配合物也在超声辐射 (C1a) 下制备，并通过元素分析、IR 和 X 射线粉末衍射 (XRPD) 进行表征。通过扫描电子显微镜（SEM）研究了两种不同浓度的初始试剂对纳米材料尺寸和形貌的影响，表明C1a生长为纳米草莓形貌。三有机锡配合物在空气气氛中煅烧，产生了纳米结构的焦磷酸锡。通过热重分析和差热分析研究了单晶和纳米晶形式的热稳定性。L1、C1 和类似分子的结构和电子特性通过密度泛函理论 (DFT) 计算进行评估。从 NBO 和 QTAIM 分析得出的参数表明，Sn-O 相互作用的性质是静电的，具有少量共价特征和从配体氧原子到锡中心的供体-受体离域。

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Sonication-assisted synthesis of a strawberry-like nano-structure triphenyltin(IV) adduct as precursor for preparation of nano-sized SnP2O7: Crystal structure and DFT calculations

Abstract A triphenyltin(IV) adduct of phosphoramide with a formula of [Sn(Ph)3Cl(L1)] (C1), L1 = N-phenyl-N´,N´´-bis(pentamethylene) phosphoric triamide, has been synthesized and characterized by elemental analyses and IR spectroscopy. In the crystal structure, the tin(IV) environment adopts a distorted trigonal bipyramidal geometry with three phenyl groups in the equatorial plane, one chloro atom and the oxygen atom of ligand at the axial sites. Hirshfeld surface analysis and fingerprint plots were used to investigat of the intermolecular interactions, responsible for the crystal architecture. The complex was also prepared under ultrasonic irradiation (C1a) and characterized by elemental analyses, IR, and X-ray powder diffraction (XRPD). The effects of two different concentrations of initial reagents on the size and morphology of the nanomaterial were studied by scanning electron microscopy (SEM), which shows that C1a grown as nano-strawberry morphology. The calcination of triorganotin complex in air atmosphere led to production of nano-structured tin pyrophosphate. The thermal stabilities of the single crystal and of the nano-crystalline form were investigated by thermal gravimetric and differential thermal analyses. The structural and electronic properties of L1, C1 and similar molecules were evaluated by density functional theory (DFT) calculations. Parameters derived from NBO and QTAIM analyses suggest that the nature of Sn-O interaction is electrostatic with a small amount of covalent character and donor-acceptor delocalization from the ligand oxygen atom to the tin center. Moreover, the electronic parameters including HOMO-LUMO orbitals, bond gap, chemical hardness-softness, electronegativity, and electrophilicity were calculated.

更新日期：2021-04-01

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