Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM
In this work, density functional calculations at BHandHLYP/6-311++G(d,p) theoretical level of structural parameters, electronic properties and vibration modes of the C2H2∙∙∙HCN∙∙∙HF and C2H4∙∙∙HCN∙∙∙HF T-shaped hydrogen complexes is presented. As is well-known, the formation of these complexes is r...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2016-01-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | https://periodicos.ufms.br/index.php/orbital/article/view/16952 |
| _version_ | 1797946750424580096 |
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| author | Danilo Guimarães do Rego Boaz Galdino de Oliveira |
| author_facet | Danilo Guimarães do Rego Boaz Galdino de Oliveira |
| author_sort | Danilo Guimarães do Rego |
| collection | DOAJ |
| description |
In this work, density functional calculations at BHandHLYP/6-311++G(d,p) theoretical level of structural parameters, electronic properties and vibration modes of the C2H2∙∙∙HCN∙∙∙HF and C2H4∙∙∙HCN∙∙∙HF T-shaped hydrogen complexes is presented. As is well-known, the formation of these complexes is ruled by weak and strong hydrogen bonds recognized as p∙∙∙H and N∙∙∙H, respectively. In line with this interaction strength, a correlation between the structural modifications and frequency shifts was investigated, although the non-covalent character of these complexes has been unveiled through the QTAIM calculations. The absorption intensity ratios of the proton donors correlate well with the charge transfer amounts, whose values were computed through the ChelpG approach. Even by taking into account the cooperative profile of these systems, the hydrogen bond energies were determined, and actually, the values are unapproachable to be distributed in different moieties, such as punctual strong hydrogen bonds possessing covalent character, if exist. At last, the NBO calculations were applied to compute the s- and p-contributions on the hybrid orbitals in order to explain the frequency shifts on the H–C and H–F proton donor bonds.
DOI: http://dx.doi.org/10.17807/orbital.v1i1.705
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| first_indexed | 2024-04-10T21:17:02Z |
| format | Article |
| id | doaj.art-053acd09b8cf4c4d844414ab931b911d |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-04-10T21:17:02Z |
| publishDate | 2016-01-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-053acd09b8cf4c4d844414ab931b911d2023-01-20T11:02:38ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282016-01-0181Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIMDanilo Guimarães do Rego0Boaz Galdino de Oliveira1Universidade Federal do Oeste da BahiaUniversidade Federal do Oeste da Bahia In this work, density functional calculations at BHandHLYP/6-311++G(d,p) theoretical level of structural parameters, electronic properties and vibration modes of the C2H2∙∙∙HCN∙∙∙HF and C2H4∙∙∙HCN∙∙∙HF T-shaped hydrogen complexes is presented. As is well-known, the formation of these complexes is ruled by weak and strong hydrogen bonds recognized as p∙∙∙H and N∙∙∙H, respectively. In line with this interaction strength, a correlation between the structural modifications and frequency shifts was investigated, although the non-covalent character of these complexes has been unveiled through the QTAIM calculations. The absorption intensity ratios of the proton donors correlate well with the charge transfer amounts, whose values were computed through the ChelpG approach. Even by taking into account the cooperative profile of these systems, the hydrogen bond energies were determined, and actually, the values are unapproachable to be distributed in different moieties, such as punctual strong hydrogen bonds possessing covalent character, if exist. At last, the NBO calculations were applied to compute the s- and p-contributions on the hybrid orbitals in order to explain the frequency shifts on the H–C and H–F proton donor bonds. DOI: http://dx.doi.org/10.17807/orbital.v1i1.705 https://periodicos.ufms.br/index.php/orbital/article/view/16952hydrogen bondsred-shiftDFTNBOQTAIM |
| spellingShingle | Danilo Guimarães do Rego Boaz Galdino de Oliveira Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM Orbital: The Electronic Journal of Chemistry hydrogen bonds red-shift DFT NBO QTAIM |
| title | Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM |
| title_full | Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM |
| title_fullStr | Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM |
| title_full_unstemmed | Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM |
| title_short | Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM |
| title_sort | um estudo quimico quantico da covalencia intermolecular em sistemas estabilizados por ligacoes de hidrogenio π∙∙∙h e n∙∙∙h calculos dft chelpg nbo e qtaim |
| topic | hydrogen bonds red-shift DFT NBO QTAIM |
| url | https://periodicos.ufms.br/index.php/orbital/article/view/16952 |
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