Bautista-Renedo Joanatan M, Reyes-Pérez Horacio, Cuevas-Yáñez Erick, Barrera-Díaz Carlos, González-Rivas Nelly, Ireta Joel
Centro Conjunto de Investigación en Química Sustentable UAEM-UNAM km 14.5 Carrera Toluca-Atlacomulco, Campus UAEmex "El Rosedal" San Cayetano-Toluca 50200 Toluca de Lerdo Estado de México Mexico
División de Ingeniería Química, Tecnológico de Estudios Superiores de Jocotitlán Carretera Toluca-Atlacomulco km 44.8, Ejido de San Juan y San Agustín Jocotitlán Edo. México Mexico.
RSC Adv. 2019 Feb 18;9(11):5937-5941. doi: 10.1039/c9ra00856j.
This study is directed towards assessing hydrogen bond acceptor/donor capabilities of heavier group 14 homologues of HCN and HNC. A structural, energetic and topological study using (MP2, CCSD(T)), electrostatic potential (EP) and quantum theory of atoms in molecules (QTAIM) methodologies was carried out on HNX⋯HNX and HXN⋯HXN dimers and their respective monomers, where X = C, Si, Ge, Sn and Pb. The obtained results suggest the presence of weak hydrogen bonds in both kinds of complexes, and remarkably Ge and Sn act as unconventional hydrogen donors.
本研究旨在评估HCN和HNC较重的第14族同系物的氢键受体/供体能力。使用（MP2、CCSD(T)）、静电势（EP）和分子中的原子量子理论（QTAIM）方法，对HNX⋯HNX和HXN⋯HXN二聚体及其各自的单体进行了结构、能量和拓扑研究，其中X = C、Si、Ge、Sn和Pb。所得结果表明，在这两种配合物中均存在弱氢键，并且值得注意的是，Ge和Sn作为非常规氢供体。
