A comparative interplay between small heterorings and hypofluorous acids

作者：Oliveira Boaz G

来源：Journal of Molecular Modeling, 2015, 21(11): UNSP 286.

DOI：10.1007/s00894-015-2829-4

• Covalent
• Heterocyclic
• Hydrogen bonds
• NBO
• QTAIM

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 sigma-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 sigma-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.

• 出版日期2015-11