F<sub>2</sub>BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation
Reactions of laser-ablated B and Al atoms with BF<sub>3</sub> have been explored in the 4 K excess neon through the matrix isolation infrared spectrum, isotopic substitutions and quantum chemical calculations. The inserted complexes F<sub>2</sub>BMF (M = B, Al) were identifie...
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MDPI AG
2023-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/2/554 |
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| author | Juanjuan Cheng Liyan Cai Zhen Pu Bing Xu Xuefeng Wang |
| author_facet | Juanjuan Cheng Liyan Cai Zhen Pu Bing Xu Xuefeng Wang |
| author_sort | Juanjuan Cheng |
| collection | DOAJ |
| description | Reactions of laser-ablated B and Al atoms with BF<sub>3</sub> have been explored in the 4 K excess neon through the matrix isolation infrared spectrum, isotopic substitutions and quantum chemical calculations. The inserted complexes F<sub>2</sub>BMF (M = B, Al) were identified by anti-symmetric and symmetric stretching modes of F-B-F, and the F-<sup>11</sup>B-F stretch modes are at 1336.9 and 1202.4 cm<sup>−1</sup> for F<sub>2</sub><sup>11</sup>B<sup>11</sup>BF and at 1281.5 and 1180.8 cm<sup>−1</sup> for F<sub>2</sub><sup>11</sup>BAlF. The CASSCF analysis, EDA-NOCV calculation and the theory of atoms-in-molecules (AIM) are applied to investigate the bonding characters of F<sub>2</sub>BBF and F<sub>2</sub>BAlF molecules. The bonding difference between boron and aluminum complexes reveals interesting chemistries, and the FB species stabilization by a main group atom was first observed in this article. |
| first_indexed | 2024-03-09T11:35:57Z |
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| id | doaj.art-717da7478c8247d1aa82f87f2854db24 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T11:35:57Z |
| publishDate | 2023-01-01 |
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| series | Molecules |
| spelling | doaj.art-717da7478c8247d1aa82f87f2854db242023-11-30T23:41:29ZengMDPI AGMolecules1420-30492023-01-0128255410.3390/molecules28020554F<sub>2</sub>BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations InvestigationJuanjuan Cheng0Liyan Cai1Zhen Pu2Bing Xu3Xuefeng Wang4Shanghai Key Lab of Chemical Assessment and Sustainability, School of Chemical Science and Engineering, Tongji University, Shanghai 200092, ChinaShanghai Key Lab of Chemical Assessment and Sustainability, School of Chemical Science and Engineering, Tongji University, Shanghai 200092, ChinaChina Academy of Engineering and Physics, Mianyang 621900, ChinaShanghai Key Lab of Chemical Assessment and Sustainability, School of Chemical Science and Engineering, Tongji University, Shanghai 200092, ChinaShanghai Key Lab of Chemical Assessment and Sustainability, School of Chemical Science and Engineering, Tongji University, Shanghai 200092, ChinaReactions of laser-ablated B and Al atoms with BF<sub>3</sub> have been explored in the 4 K excess neon through the matrix isolation infrared spectrum, isotopic substitutions and quantum chemical calculations. The inserted complexes F<sub>2</sub>BMF (M = B, Al) were identified by anti-symmetric and symmetric stretching modes of F-B-F, and the F-<sup>11</sup>B-F stretch modes are at 1336.9 and 1202.4 cm<sup>−1</sup> for F<sub>2</sub><sup>11</sup>B<sup>11</sup>BF and at 1281.5 and 1180.8 cm<sup>−1</sup> for F<sub>2</sub><sup>11</sup>BAlF. The CASSCF analysis, EDA-NOCV calculation and the theory of atoms-in-molecules (AIM) are applied to investigate the bonding characters of F<sub>2</sub>BBF and F<sub>2</sub>BAlF molecules. The bonding difference between boron and aluminum complexes reveals interesting chemistries, and the FB species stabilization by a main group atom was first observed in this article.https://www.mdpi.com/1420-3049/28/2/554inserted complexes F<sub>2</sub>BMFBF<sub>3</sub>infrared spectrumquantum chemical calculations |
| spellingShingle | Juanjuan Cheng Liyan Cai Zhen Pu Bing Xu Xuefeng Wang F<sub>2</sub>BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation Molecules inserted complexes F<sub>2</sub>BMF BF<sub>3</sub> infrared spectrum quantum chemical calculations |
| title | F<sub>2</sub>BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation |
| title_full | F<sub>2</sub>BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation |
| title_fullStr | F<sub>2</sub>BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation |
| title_full_unstemmed | F<sub>2</sub>BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation |
| title_short | F<sub>2</sub>BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation |
| title_sort | f sub 2 sub bmf m b and al molecules a matrix infrared spectra and theoretical calculations investigation |
| topic | inserted complexes F<sub>2</sub>BMF BF<sub>3</sub> infrared spectrum quantum chemical calculations |
| url | https://www.mdpi.com/1420-3049/28/2/554 |
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