CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics
Encapsulations of carbon dioxide into <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mn>2</mn></msub></semantics></math></inline-formula>(22)-<...
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| Format: | Article |
| Language: | English |
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MDPI AG
2025-01-01
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| Series: | Inorganics |
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| Online Access: | https://www.mdpi.com/2304-6740/13/1/19 |
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| author | Zdeněk Slanina Filip Uhlík Takeshi Akasaka Xing Lu Ludwik Adamowicz |
| author_facet | Zdeněk Slanina Filip Uhlík Takeshi Akasaka Xing Lu Ludwik Adamowicz |
| author_sort | Zdeněk Slanina |
| collection | DOAJ |
| description | Encapsulations of carbon dioxide into <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mn>2</mn></msub></semantics></math></inline-formula>(22)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mrow><mn>2</mn><mi>d</mi></mrow></msub></semantics></math></inline-formula>(23)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msup><mi mathvariant="normal">G</mi><mo>*</mo></msup></mrow></semantics></math></inline-formula> approach corrected for the basis set superposition error evaluated by the counterpoise method. The resulting encapsulation energy for <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mn>2</mn></msub></semantics></math></inline-formula>(22)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mrow><mn>2</mn><mi>d</mi></mrow></msub></semantics></math></inline-formula>(23)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> amounts to substantial values of −14.5 and −13.9 kcal/mol, respectively. The energy gain is slightly larger than for CO@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>60</mn></msub></mrow></semantics></math></inline-formula>, already synthesized with a high-temperature and high-pressure treatment—so that a similar preparation of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub><msub><mrow><mo>@</mo><mi mathvariant="normal">C</mi></mrow><mn>84</mn></msub></mrow></semantics></math></inline-formula> could be possible. The calculated rotational constants and IR vibrational spectra are presented for possible use in detection. The stability of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow><mo>(</mo><msub><mi>CO</mi><mn>2</mn></msub><mo>)</mo></mrow><mn>2</mn></msub></semantics></math></inline-formula><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mo>@</mo><mi mathvariant="normal">C</mi></mrow><mn>84</mn></msub></mrow></semantics></math></inline-formula> is also briefly discussed. |
| format | Article |
| id | doaj-art-e2520ae1468842868045382fe0371500 |
| institution | Kabale University |
| issn | 2304-6740 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Inorganics |
| spelling | doaj-art-e2520ae1468842868045382fe03715002025-01-24T13:35:30ZengMDPI AGInorganics2304-67402025-01-011311910.3390/inorganics13010019CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and EnergeticsZdeněk Slanina0Filip Uhlík1Takeshi Akasaka2Xing Lu3Ludwik Adamowicz4Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USADepartment of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Albertov 6, 128 43 Praha 2, Czech RepublicState Key Laboratory of Materials Processing and Die & Mould Technology, School of Material, Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaState Key Laboratory of Materials Processing and Die & Mould Technology, School of Material, Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaDepartment of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USAEncapsulations of carbon dioxide into <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mn>2</mn></msub></semantics></math></inline-formula>(22)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mrow><mn>2</mn><mi>d</mi></mrow></msub></semantics></math></inline-formula>(23)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msup><mi mathvariant="normal">G</mi><mo>*</mo></msup></mrow></semantics></math></inline-formula> approach corrected for the basis set superposition error evaluated by the counterpoise method. The resulting encapsulation energy for <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mn>2</mn></msub></semantics></math></inline-formula>(22)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>D</mi><mrow><mn>2</mn><mi>d</mi></mrow></msub></semantics></math></inline-formula>(23)-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>84</mn></msub></mrow></semantics></math></inline-formula> amounts to substantial values of −14.5 and −13.9 kcal/mol, respectively. The energy gain is slightly larger than for CO@<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">C</mi><mn>60</mn></msub></mrow></semantics></math></inline-formula>, already synthesized with a high-temperature and high-pressure treatment—so that a similar preparation of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>CO</mi><mn>2</mn></msub><msub><mrow><mo>@</mo><mi mathvariant="normal">C</mi></mrow><mn>84</mn></msub></mrow></semantics></math></inline-formula> could be possible. The calculated rotational constants and IR vibrational spectra are presented for possible use in detection. The stability of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow><mo>(</mo><msub><mi>CO</mi><mn>2</mn></msub><mo>)</mo></mrow><mn>2</mn></msub></semantics></math></inline-formula><inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mo>@</mo><mi mathvariant="normal">C</mi></mrow><mn>84</mn></msub></mrow></semantics></math></inline-formula> is also briefly discussed.https://www.mdpi.com/2304-6740/13/1/19metallic and non-metallic endohedralsfullerene encapsulationstability calculationstheory–experiment comparison |
| spellingShingle | Zdeněk Slanina Filip Uhlík Takeshi Akasaka Xing Lu Ludwik Adamowicz CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics Inorganics metallic and non-metallic endohedrals fullerene encapsulation stability calculations theory–experiment comparison |
| title | CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics |
| title_full | CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics |
| title_fullStr | CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics |
| title_full_unstemmed | CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics |
| title_short | CO<sub>2</sub>@C<sub>84</sub>: DFT Calculations of Structure and Energetics |
| title_sort | co sub 2 sub c sub 84 sub dft calculations of structure and energetics |
| topic | metallic and non-metallic endohedrals fullerene encapsulation stability calculations theory–experiment comparison |
| url | https://www.mdpi.com/2304-6740/13/1/19 |
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