caa a22 4500 605513635 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2829-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2829-4 Oliveira Boaz Instituto de Ciências Ambientais e Desenvolvimento Sustentável, Universidade Federal da Bahia, 47801-100, Barreiras, Brazil aut A comparative interplay between small heterorings and hypofluorous acids [Elektronische Daten] [Boaz Oliveira] Through the B3LYP/6-311++G(d,p) calculations, theoretical studies of structural parameters, electronic properties, infrared vibration modes, and charge density topologies on the C2H4O∙∙∙HX and C2H5N∙∙∙HX (X = F or O-F) heterocylic hydrogen complexes are presented. The H-bond distances and high energies point out strong contacts and stable interactions in these complexes, and the relationships between the frequency shifts on the H-F and H-O bonds as well as O-F σ-holes with the interaction strength are the benchmarks of this current work. The computations of charge transfer amounts in light of the ChelpG and NBO approaches revealed a separation of charge density on the O-F σ-holes, whose statement is reinforced by the QTAIM descriptors. Despite that O∙∙∙H and N∙∙∙H H-bonds have been characterized as closed-shell interactions, qualitatively the appearance of a partial covalent profile also was unveiled by the QTAIM protocol. Springer-Verlag Berlin Heidelberg, 2015 Covalent nationallicence Heterocyclic nationallicence Hydrogen bonds nationallicence NBO nationallicence QTAIM nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-11 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2829-4 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/s00894-015-2829-4 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Oliveira Boaz Instituto de Ciências Ambientais e Desenvolvimento Sustentável, Universidade Federal da Bahia, 47801-100, Barreiras, Brazil aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-11 1610-2940 21:11<1 2015 21 894