H<sub>2</sub>O·HF@C<sub>70</sub>: Encapsulation Energetics and Thermodynamics
This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mro...
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MDPI AG
2023-03-01
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| Series: | Inorganics |
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| Online Access: | https://www.mdpi.com/2304-6740/11/3/123 |
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| author | Zdeněk Slanina Filip Uhlík Xing Lu Takeshi Akasaka Ludwik Adamowicz |
| author_facet | Zdeněk Slanina Filip Uhlík Xing Lu Takeshi Akasaka Ludwik Adamowicz |
| author_sort | Zdeněk Slanina |
| collection | DOAJ |
| description | This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>O by the IPR (isolated pentagon rule) C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>70</mn></msub></semantics></math></inline-formula> fullerene cage, yielding <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub><mi mathvariant="normal">O</mi><mo>·</mo><mi>HF</mi><mo>@</mo><msub><mi mathvariant="normal">C</mi><mn>70</mn></msub></mrow></semantics></math></inline-formula> species which were synthesized and characterized recently, thus further expanding the family of fullerene endohedrals with non-metallic encapsulates. The structures were optimized at the DFT (density functional theory) M06-2X/6-31++G** level. The encapsulation energetics were further refined by the advanced B2PLYPD/6-31++G** and B2PLYPD/6-311++G** methods. After enhancement of the B2PLYPD/6-311++G** encapsulation energy for the BSSE and steric corrections, the encapsulation energy gain was obtained, as 26 kcal/mol. The equilibrium encapsulation thermodynamics were described using the M06-2X/6-31++G** partition functions. The results correspond to our previous evaluations for the water dimer encapsulation by C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>84</mn></msub></semantics></math></inline-formula> cages. |
| first_indexed | 2024-03-11T06:23:08Z |
| format | Article |
| id | doaj.art-83a35143a7b24fc386f7adfbdbac175a |
| institution | Directory Open Access Journal |
| issn | 2304-6740 |
| language | English |
| last_indexed | 2024-03-11T06:23:08Z |
| publishDate | 2023-03-01 |
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| spelling | doaj.art-83a35143a7b24fc386f7adfbdbac175a2023-11-17T11:45:18ZengMDPI AGInorganics2304-67402023-03-0111312310.3390/inorganics11030123H<sub>2</sub>O·HF@C<sub>70</sub>: Encapsulation Energetics and ThermodynamicsZdeněk Slanina0Filip Uhlík1Xing Lu2Takeshi Akasaka3Ludwik 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, USAThis report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>O by the IPR (isolated pentagon rule) C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>70</mn></msub></semantics></math></inline-formula> fullerene cage, yielding <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">H</mi><mn>2</mn></msub><mi mathvariant="normal">O</mi><mo>·</mo><mi>HF</mi><mo>@</mo><msub><mi mathvariant="normal">C</mi><mn>70</mn></msub></mrow></semantics></math></inline-formula> species which were synthesized and characterized recently, thus further expanding the family of fullerene endohedrals with non-metallic encapsulates. The structures were optimized at the DFT (density functional theory) M06-2X/6-31++G** level. The encapsulation energetics were further refined by the advanced B2PLYPD/6-31++G** and B2PLYPD/6-311++G** methods. After enhancement of the B2PLYPD/6-311++G** encapsulation energy for the BSSE and steric corrections, the encapsulation energy gain was obtained, as 26 kcal/mol. The equilibrium encapsulation thermodynamics were described using the M06-2X/6-31++G** partition functions. The results correspond to our previous evaluations for the water dimer encapsulation by C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>84</mn></msub></semantics></math></inline-formula> cages.https://www.mdpi.com/2304-6740/11/3/123endohedralfullerenemetallofullerenestability |
| spellingShingle | Zdeněk Slanina Filip Uhlík Xing Lu Takeshi Akasaka Ludwik Adamowicz H<sub>2</sub>O·HF@C<sub>70</sub>: Encapsulation Energetics and Thermodynamics Inorganics endohedral fullerene metallofullerene stability |
| title | H<sub>2</sub>O·HF@C<sub>70</sub>: Encapsulation Energetics and Thermodynamics |
| title_full | H<sub>2</sub>O·HF@C<sub>70</sub>: Encapsulation Energetics and Thermodynamics |
| title_fullStr | H<sub>2</sub>O·HF@C<sub>70</sub>: Encapsulation Energetics and Thermodynamics |
| title_full_unstemmed | H<sub>2</sub>O·HF@C<sub>70</sub>: Encapsulation Energetics and Thermodynamics |
| title_short | H<sub>2</sub>O·HF@C<sub>70</sub>: Encapsulation Energetics and Thermodynamics |
| title_sort | h sub 2 sub o·hf c sub 70 sub encapsulation energetics and thermodynamics |
| topic | endohedral fullerene metallofullerene stability |
| url | https://www.mdpi.com/2304-6740/11/3/123 |
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