caa a22 4500 605511217 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2779-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2779-x Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study [Elektronische Daten] [Xiaoyan Jin, Rongbao Liao, Hai Wu, Zhengjie Huang, Hong Zhang] The structures and formation mechanisms of a wide variety of aquo/hydroxo oligomeric beryllium clusters were investigated using density functional theory. The structural parameters of beryllium clusters were found to vary regularly with the stepwise substitution of bound water molecules in the inner coordination sphere by hydroxyl groups. According to the Gibbs free energies deduced from SMD solvation model computations, unhydrolyzed oligomeric beryllium species are the most favorable products of polymerization, independent of the degrees of hydrolysis of the reactants. Simulation of the formation processes of oligomeric beryllium showed that polymerization, in essence, involves the nucleophilic attack of a terminal hydroxyl group in one BeO4 tetrahedron on the beryllium center in another BeO4 tetrahedron, leading to the bridging of two BeO4 tetrahedrons by a hydroxyl group. Springer-Verlag Berlin Heidelberg, 2015 Dimeric beryllium nationallicence Trimeric beryllium nationallicence Structure nationallicence Polymerization nationallicence M06-2X nationallicence Jin Xiaoyan School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Liao Rongbao School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Wu Hai School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Huang Zhengjie School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Zhang Hong School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-11 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2779-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2779-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jin Xiaoyan School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 700 1- Liao Rongbao School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 700 1- Wu Hai School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 700 1- Huang Zhengjie School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 700 1- Zhang Hong School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-11 1610-2940 21:9<1 2015 21 894