A comparative interplay between small heterorings and hypofluorous acids
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605513635 | ||
| 003 | CHVBK | ||
| 005 | 20210128100701.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2829-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2829-4 | ||
| 100 | 1 | |a Oliveira |D Boaz |u Instituto de Ciências Ambientais e Desenvolvimento Sustentável, Universidade Federal da Bahia, 47801-100, Barreiras, Brazil |4 aut | |
| 245 | 1 | 2 | |a A comparative interplay between small heterorings and hypofluorous acids |h [Elektronische Daten] |c [Boaz Oliveira] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Covalent |2 nationallicence | |
| 690 | 7 | |a Heterocyclic |2 nationallicence | |
| 690 | 7 | |a Hydrogen bonds |2 nationallicence | |
| 690 | 7 | |a NBO |2 nationallicence | |
| 690 | 7 | |a QTAIM |2 nationallicence | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-11 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2829-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2829-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Oliveira |D Boaz |u Instituto de Ciências Ambientais e Desenvolvimento Sustentável, Universidade Federal da Bahia, 47801-100, Barreiras, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-11 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | ||