Potential energy surface survey of Al3H7: borane analogue or not?
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| Title: | Potential energy surface survey of Al3H7: borane analogue or not? |
|---|---|
| Authors: | Li-Juan Fu1, Chang-Bin Shao1, Lin Jin1, Yi-Hong Ding1 yhdd@jlu.edu.cn |
| Source: | Molecular Physics. 7/10/2010, Vol. 108 Issue 13, p1715-1722. 8p. 4 Diagrams, 2 Charts. |
| Subjects: | Potential energy surfaces, Boranes, Isomerization, Quantum chemistry, Boron compounds |
| Abstract: | Much recent interest has focused on the understanding of the borane analogues of alanes. Being potential hydrogen-storage species, smaller alanes are also precursors or key intermediates of larger alanes. However, here we show that even for the simple trialane Al3H7, our knowledge is far from sufficient. Early low-level calculations considered an Al3-chain (classical) isomer and a less-stable Al3-ring (non-classical) isomer, indicative of the non-borane analogue of Al3H7. In the present work, we locate 11 new Al3H7 isomers within 15 kcal mol-1 and construct the first isomerization potential energy surface of Al3H7 at the G3B3///B3PW91/TZVP level. It is shown that the lowest-energy isomer of Al3H7 (Al-1) has a non-classical structure with an Al3 ring, similar to B3H7. Therefore, according to the Al3-ring skeleton, Al3H7 can be viewed as the borane analogue. Moreover, the second (Al3-ring, non-classical, Al-2) and third (Al3-chain, classical, Al-3) low-lying Al3H7 isomers lie only 2.04 and 4.31 kcal mol-1, respectively, above the ground isomer Al-1, and are separated from each other by barriers of around 10.0 kcal mol-1. Thus, in low-temperature matrix experiments, the three Al3H7 isomers (Al-1, Al-2 and Al-3) might all be observable. The difference between the trialane and triborane (X3H7, X = Al, B) is also disclosed, i.e. for X = Al, the X3-ring isomer with one XH2 is more stable than that with two or three XH2, whereas the case is the opposite for X = B. The calculated spectroscopic properties at the CCSD/TZVP level should provide useful information for future laboratory identification of Al-1, Al-2 and Al-3, the possible formation strategies of which are also discussed. [ABSTRACT FROM AUTHOR] |
| Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Items | – Name: Title Label: Title Group: Ti Data: Potential energy surface survey of Al3H7: borane analogue or not? – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Li-Juan+Fu%22">Li-Juan Fu</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Chang-Bin+Shao%22">Chang-Bin Shao</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Lin+Jin%22">Lin Jin</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yi-Hong+Ding%22">Yi-Hong Ding</searchLink><relatesTo>1</relatesTo><i> yhdd@jlu.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. 7/10/2010, Vol. 108 Issue 13, p1715-1722. 8p. 4 Diagrams, 2 Charts. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Boranes%22">Boranes</searchLink><br /><searchLink fieldCode="DE" term="%22Isomerization%22">Isomerization</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Boron+compounds%22">Boron compounds</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Much recent interest has focused on the understanding of the borane analogues of alanes. Being potential hydrogen-storage species, smaller alanes are also precursors or key intermediates of larger alanes. However, here we show that even for the simple trialane Al3H7, our knowledge is far from sufficient. Early low-level calculations considered an Al3-chain (classical) isomer and a less-stable Al3-ring (non-classical) isomer, indicative of the non-borane analogue of Al3H7. In the present work, we locate 11 new Al3H7 isomers within 15 kcal mol-1 and construct the first isomerization potential energy surface of Al3H7 at the G3B3///B3PW91/TZVP level. It is shown that the lowest-energy isomer of Al3H7 (Al-1) has a non-classical structure with an Al3 ring, similar to B3H7. Therefore, according to the Al3-ring skeleton, Al3H7 can be viewed as the borane analogue. Moreover, the second (Al3-ring, non-classical, Al-2) and third (Al3-chain, classical, Al-3) low-lying Al3H7 isomers lie only 2.04 and 4.31 kcal mol-1, respectively, above the ground isomer Al-1, and are separated from each other by barriers of around 10.0 kcal mol-1. Thus, in low-temperature matrix experiments, the three Al3H7 isomers (Al-1, Al-2 and Al-3) might all be observable. The difference between the trialane and triborane (X3H7, X = Al, B) is also disclosed, i.e. for X = Al, the X3-ring isomer with one XH2 is more stable than that with two or three XH2, whereas the case is the opposite for X = B. The calculated spectroscopic properties at the CCSD/TZVP level should provide useful information for future laboratory identification of Al-1, Al-2 and Al-3, the possible formation strategies of which are also discussed. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1080/00268976.2010.489521 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 1715 Subjects: – SubjectFull: Potential energy surfaces Type: general – SubjectFull: Boranes Type: general – SubjectFull: Isomerization Type: general – SubjectFull: Quantum chemistry Type: general – SubjectFull: Boron compounds Type: general Titles: – TitleFull: Potential energy surface survey of Al3H7: borane analogue or not? Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Li-Juan Fu – PersonEntity: Name: NameFull: Chang-Bin Shao – PersonEntity: Name: NameFull: Lin Jin – PersonEntity: Name: NameFull: Yi-Hong Ding IsPartOfRelationships: – BibEntity: Dates: – D: 10 M: 07 Text: 7/10/2010 Type: published Y: 2010 Identifiers: – Type: issn-print Value: 00268976 Numbering: – Type: volume Value: 108 – Type: issue Value: 13 Titles: – TitleFull: Molecular Physics Type: main |
| ResultId | 1 |
