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Unveiling the electronic and structural consequences of removing two electrons from B12H122−.

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Title: Unveiling the electronic and structural consequences of removing two electrons from B12H122−.
Authors: Hernández-Juárez, Gerardo1 (AUTHOR), Vásquez-Espinal, Alejandro2 (AUTHOR), Murillo, Fernando1 (AUTHOR), Quintal, Alan1 (AUTHOR), Ortíz-Chi, Filiberto3 (AUTHOR), Zarate, Ximena4 (AUTHOR), Barroso, Jorge1,5 (AUTHOR), Merino, Gabriel1 (AUTHOR) gmerino@cinvestav.mx
Source: Dalton Transactions: An International Journal of Inorganic Chemistry. 12/14/2023, Vol. 52 Issue 46, p17398-17406. 9p.
Subjects: Conduction electrons, Potential energy surfaces, Electrons
Abstract: The notion that a regular icosahedron is unattainable in neutral B12H12 has persisted for nearly 70 years. This is because 24 valence electrons are used for B–H bonds, while another 24 electrons are necessary to maintain the deltahedron, unlike the 26 used in the dianion. According to Wade–Mingos rules, the neutral system should be a deltahedron with a capped face. Nevertheless, our exploration of the potential energy surface of B12H12 reveals that the global minimum is a closed-shell form with an H2 unit attached to a boron vertex of B12H10, preserving the deltahedral boron skeleton. [ABSTRACT FROM AUTHOR]
Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry 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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DbLabel: Engineering Source
An: 173894950
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Unveiling the electronic and structural consequences of removing two electrons from B<subscript>12</subscript>H<subscript>12</subscript><superscript>2−</superscript>.
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  Data: <searchLink fieldCode="AR" term="%22Hernández-Juárez%2C+Gerardo%22">Hernández-Juárez, Gerardo</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Vásquez-Espinal%2C+Alejandro%22">Vásquez-Espinal, Alejandro</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Murillo%2C+Fernando%22">Murillo, Fernando</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Quintal%2C+Alan%22">Quintal, Alan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ortíz-Chi%2C+Filiberto%22">Ortíz-Chi, Filiberto</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zarate%2C+Ximena%22">Zarate, Ximena</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Barroso%2C+Jorge%22">Barroso, Jorge</searchLink><relatesTo>1,5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Merino%2C+Gabriel%22">Merino, Gabriel</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> gmerino@cinvestav.mx</i>
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  Data: <searchLink fieldCode="JN" term="%22Dalton+Transactions%3A+An+International+Journal+of+Inorganic+Chemistry%22">Dalton Transactions: An International Journal of Inorganic Chemistry</searchLink>. 12/14/2023, Vol. 52 Issue 46, p17398-17406. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Conduction+electrons%22">Conduction electrons</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Electrons%22">Electrons</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The notion that a regular icosahedron is unattainable in neutral B12H12 has persisted for nearly 70 years. This is because 24 valence electrons are used for B–H bonds, while another 24 electrons are necessary to maintain the deltahedron, unlike the 26 used in the dianion. According to Wade–Mingos rules, the neutral system should be a deltahedron with a capped face. Nevertheless, our exploration of the potential energy surface of B12H12 reveals that the global minimum is a closed-shell form with an H2 unit attached to a boron vertex of B12H10, preserving the deltahedral boron skeleton. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry 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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              Text: 12/14/2023
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