Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis
A comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY⋯HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes for all possible combinations of Y and X was conducted. New structures were identified, and their interaction energ...
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MDPI AG
2023-06-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/13/5148 |
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| author | Bartosz Dzięcioł Irina Osadchuk Janusz Cukras Jan Lundell |
| author_facet | Bartosz Dzięcioł Irina Osadchuk Janusz Cukras Jan Lundell |
| author_sort | Bartosz Dzięcioł |
| collection | DOAJ |
| description | A comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY⋯HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes for all possible combinations of Y and X was conducted. New structures were identified, and their interaction energies were studied by means of symmetry-adapted perturbation theory, up to second-order corrections: this provided insight into the physical nature of the interaction in the complexes. The energy components were discussed, in connection to anharmonic frequency analysis. The results show that the induction and dispersion corrections were the main driving forces of the interaction, and that their relative contributions correlated with the complexation effects seen in the vibrational stretching modes of Xe–H and H–X. Reasonably clear patterns of interaction were found for different structures. Our findings corroborate previous findings with better methods, and provide new data. These results suggest that the entire group of the studied complexes can be labelled as “naturally blueshifting”, except for the complexes with HI. |
| first_indexed | 2024-03-11T01:33:27Z |
| format | Article |
| id | doaj.art-9b84ec1f2e2c4099bdf59c82c01c39f2 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T01:33:27Z |
| publishDate | 2023-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-9b84ec1f2e2c4099bdf59c82c01c39f22023-11-18T17:08:53ZengMDPI AGMolecules1420-30492023-06-012813514810.3390/molecules28135148Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational AnalysisBartosz Dzięcioł0Irina Osadchuk1Janusz Cukras2Jan Lundell3Department of Chemistry, University of Warsaw, 02-089 Warsaw, Poland Department of Chemistry and Biotechnology, School of Science, Tallinn University of Technology, 12618 Tallinn, EstoniaDepartment of Chemistry, University of Warsaw, 02-089 Warsaw, PolandDepartment of Chemistry, University of Jyväskylä, 40014 Jyväskylä, FinlandA comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY⋯HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes for all possible combinations of Y and X was conducted. New structures were identified, and their interaction energies were studied by means of symmetry-adapted perturbation theory, up to second-order corrections: this provided insight into the physical nature of the interaction in the complexes. The energy components were discussed, in connection to anharmonic frequency analysis. The results show that the induction and dispersion corrections were the main driving forces of the interaction, and that their relative contributions correlated with the complexation effects seen in the vibrational stretching modes of Xe–H and H–X. Reasonably clear patterns of interaction were found for different structures. Our findings corroborate previous findings with better methods, and provide new data. These results suggest that the entire group of the studied complexes can be labelled as “naturally blueshifting”, except for the complexes with HI.https://www.mdpi.com/1420-3049/28/13/5148noble-gas compoundsnoble-gas complexesxenon compoundsSAPTintermolecular interaction energyvibrational analysis |
| spellingShingle | Bartosz Dzięcioł Irina Osadchuk Janusz Cukras Jan Lundell Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis Molecules noble-gas compounds noble-gas complexes xenon compounds SAPT intermolecular interaction energy vibrational analysis |
| title | Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis |
| title_full | Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis |
| title_fullStr | Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis |
| title_full_unstemmed | Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis |
| title_short | Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis |
| title_sort | complexes of hxey with hx y x f cl br i symmetry adapted perturbation theory study and anharmonic vibrational analysis |
| topic | noble-gas compounds noble-gas complexes xenon compounds SAPT intermolecular interaction energy vibrational analysis |
| url | https://www.mdpi.com/1420-3049/28/13/5148 |
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