caa a22 4500 605512426 CHVBK 20210128100655.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00894-015-2616-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2616-2 The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H3SiH···XOH (X [Elektronische Daten] F, Cl, and Br) [Boaz Oliveira, Abedin Zabardasti, Hamid Goudarziafshar, Maryam Salehnassaj] The dihydrogen bond complexes (H3SiH∙∙∙HOX) and halogen bond complexes (H3SiH∙∙∙XOH) formed between SiH4 and hypohalous acids HOX (X = F, Cl, and Br) have been studied at the MP2/6-311++G(2d,2p) computational level. The analyses of structure and infrared vibration frequencies have revealed tendencies in the red shifts and blue shifts of the stretch frequencies of the Si-H, H-O, and O-X bonds. Besides the computation of the interaction energies, punctual atomic charges and charge transference amounts were determined at light of the Natural Bond Orbital (NBO) approach, by which the quantifications of the s- and p-characters of hydrogen, oxygen, and silicon also were useful to unveil the frequency shifts aforementioned. With the purpose to elucidate the donor/acceptor interface along the charge transfer mechanism between the dihydrogen bonds and halogen bonds, the application of the hierarchical cluster analysis (HCA) and principal component analysis (PCA) chemometric techniques were useful in this regard. Moreover, the interaction strengths of the H3SiH∙∙∙HOX and H3SiH∙∙∙XOH complexes was computed through a model that embodies the frequency shifts and topological parameters derived from quantum theory of atoms in molecules (QTAIM). Springer-Verlag Berlin Heidelberg, 2015 Hydrogen bond nationallicence Halogen bonds nationallicence HCA nationallicence NBO nationallicence PCA nationallicence QTAIM nationallicence Oliveira Boaz Instituto de Ciências Ambientais e Desenvolvimento Sustentável, Universidade Federal da Bahia, 47801-100, Barreiras, Brazil aut Zabardasti Abedin Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, Iran aut Goudarziafshar Hamid Department of Chemistry, Faculty of Science, Ilam University, Ilam, Iran aut Salehnassaj Maryam Department of Chemistry, Faculty of Science, Ilam University, Ilam, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-11 1610-2940 21:4<1 2015 21 894 https://doi.org/10.1007/s00894-015-2616-2 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/s00894-015-2616-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Oliveira Boaz Instituto de Ciências Ambientais e Desenvolvimento Sustentável, Universidade Federal da Bahia, 47801-100, Barreiras, Brazil aut NATIONALLICENCE 700 1- Zabardasti Abedin Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, Iran aut NATIONALLICENCE 700 1- Goudarziafshar Hamid Department of Chemistry, Faculty of Science, Ilam University, Ilam, Iran aut NATIONALLICENCE 700 1- Salehnassaj Maryam Department of Chemistry, Faculty of Science, Ilam University, Ilam, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-11 1610-2940 21:4<1 2015 21 894