The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic Complexes
<p class="orbitalabstract">A theoretical study of the structural parameters, electronic properties and vibration modes of the C<sub>2</sub>H<sub>4</sub>O∙∙∙HOCl and C<sub>2</sub>H<sub>5</sub>N∙∙∙HOCl complexes. The great particularity o...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2017-06-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | http://orbital.ufms.br/index.php/Chemistry/article/view/853 |
| _version_ | 1818294246158893056 |
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| author | Boaz Galdino de Oliveira |
| author_facet | Boaz Galdino de Oliveira |
| author_sort | Boaz Galdino de Oliveira |
| collection | DOAJ |
| description | <p class="orbitalabstract">A theoretical study of the structural parameters, electronic properties and vibration modes of the C<sub>2</sub>H<sub>4</sub>O∙∙∙HOCl and C<sub>2</sub>H<sub>5</sub>N∙∙∙HOCl complexes. The great particularity of these complexes is the O–Cl s-hole, which is considered a proton donor center due to the depletion of charge density along the bonding axis. The examination of the interaction strength complexes was conducted through the intermolecular length, interaction energy and charge transference. The red shifts in the stretch frequencies of the H–O and O–Cl bonds as well as the identification of the new vibration modes were also presented. Regarding the hybrid orbitals, the contributions of the s and p orbitals were used to value the red shifts in the H–O and O–Cl bonds. The covalence of the O∙∙∙H and N∙∙∙H hydrogen bonds was also examined.</p><p class="orbitalabstract"> </p><p class="orbitalabstract">DOI: <a href="http://dx.doi.org/10.17807/orbital.v9i2.853">http://dx.doi.org/10.17807/orbital.v9i2.853</a></p> |
| first_indexed | 2024-12-13T03:28:42Z |
| format | Article |
| id | doaj.art-6098f179124b45bba788fd00cd253d92 |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-12-13T03:28:42Z |
| publishDate | 2017-06-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-6098f179124b45bba788fd00cd253d922022-12-22T00:01:13ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282017-06-0192959910.17807/orbital.v9i2.853416The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic ComplexesBoaz Galdino de Oliveira0Universidade Federal do Oeste da Bahia, Barreiras, Bahia<p class="orbitalabstract">A theoretical study of the structural parameters, electronic properties and vibration modes of the C<sub>2</sub>H<sub>4</sub>O∙∙∙HOCl and C<sub>2</sub>H<sub>5</sub>N∙∙∙HOCl complexes. The great particularity of these complexes is the O–Cl s-hole, which is considered a proton donor center due to the depletion of charge density along the bonding axis. The examination of the interaction strength complexes was conducted through the intermolecular length, interaction energy and charge transference. The red shifts in the stretch frequencies of the H–O and O–Cl bonds as well as the identification of the new vibration modes were also presented. Regarding the hybrid orbitals, the contributions of the s and p orbitals were used to value the red shifts in the H–O and O–Cl bonds. The covalence of the O∙∙∙H and N∙∙∙H hydrogen bonds was also examined.</p><p class="orbitalabstract"> </p><p class="orbitalabstract">DOI: <a href="http://dx.doi.org/10.17807/orbital.v9i2.853">http://dx.doi.org/10.17807/orbital.v9i2.853</a></p>http://orbital.ufms.br/index.php/Chemistry/article/view/853heteroringshydrogen bondsinfraredqtaimnbo |
| spellingShingle | Boaz Galdino de Oliveira The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic Complexes Orbital: The Electronic Journal of Chemistry heterorings hydrogen bonds infrared qtaim nbo |
| title | The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic Complexes |
| title_full | The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic Complexes |
| title_fullStr | The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic Complexes |
| title_full_unstemmed | The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic Complexes |
| title_short | The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic Complexes |
| title_sort | interaction strength frequency shifts and covalence of the c2h4o∙∙∙hocl and c2h5n∙∙∙hocl heterocyclic complexes |
| topic | heterorings hydrogen bonds infrared qtaim nbo |
| url | http://orbital.ufms.br/index.php/Chemistry/article/view/853 |
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