The structures of a number of the products for the reaction of the NO donor (cation of the dinitrosyl iron complex [Fe(SC(NH2)2)2(NO)2] • Cl•H2O) with poly-N-vinylpyrrolidone in water were studied using the density functional method and QTAIM analysis. The quantum chemical calculations of the basic geometric and energy parameters of the formed compounds were performed. The expected forms of existence of this system in aqueous solutions were described on the basis of the obtained results. The retention of the NO-donor activity in the formed polymeric structures is related to the preservation of the Fe(NO)2 fragment in them.

中文翻译：

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聚乙烯吡咯烷酮-二亚硝酰基铁配合物阳离子系统中的量子化学模型

NO 供体（二亚硝酰基铁络合物的阳离子 [Fe(SC(NH2)2)2(NO)2] • Cl•H2O）与水中的聚 N-乙烯基吡咯烷酮反应的许多产物的结构使用密度泛函方法和 QTAIM 分析进行研究。对形成的化合物的基本几何参数和能量参数进行了量子化学计算。在所得结果的基础上描述了该体系在水溶液中的预期存在形式。所形成的聚合物结构中 NO 供体活性的保留与其中 Fe(NO) 2 片段的保存有关。