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|a 10.1002/jcc.27127
|2 doi
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|a pubmed24n1187.xml
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|a (DE-627)NLM356179648
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|a (NLM)37114386
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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|a Pooja
|e verfasserin
|4 aut
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|a Origin of structure and stability of MC18 (M = Cu, Ag, and Au) complexes with D9h point group
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|c 2023
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|a Text
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|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 21.06.2023
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|a Date Revised 22.06.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2023 Wiley Periodicals LLC.
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|a Theoretical predictions and recent experimental studies lead to the discovery of an exciting new member of the carbon allotrope family polyynic cyclo[18]carbon (C18 ). Present investigation aims to probe the structure, stability, and properties of coinage metal (M)C18 complexes using density functional theory (DFT) calculations. The DFT results unequivocally show that even Cu@C18 , Ag@C18 , and Au@C18 complexes substantially preserve the ground state polyynic structure of C18 . It is also worth to mention that only Au@C18 is a stable D9h structure, however the symmetry is distorted in the case of Cu@C18 and Ag@C18 . Due to computational limitations, in this investigation the M@C18 complexes were scrutinized using the C2v sub abelian group of D9h . The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of D9h conformers are a singlet a1 and two same value singlets a1 ⊕ b1 generated from doublet e, respectively. The non-covalent interaction index (NCI), quantum theory of atoms in molecule (QTAIM), and energy decomposition analysis (EDA) vividly explains the interaction between a coinage metal atom and C18 ring. It is found from the results that the stability of Cu@C18 Ag@C18 , and Au@C18 is governed by the attractive electrostatic, orbital and dispersion interaction
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|a Journal Article
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|a M@C18 complexes
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|a cyclo[18]carbon
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|a energy decomposition analysis (EDA)
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|a localized orbital locator (LOL)
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| 650 |
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4 |
|a quantum theory of atoms in molecules (QTAIM)
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| 700 |
1 |
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|a Pawar, Ravinder
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 21 vom: 05. Aug., Seite 1786-1794
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:44
|g year:2023
|g number:21
|g day:05
|g month:08
|g pages:1786-1794
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|u http://dx.doi.org/10.1002/jcc.27127
|3 Volltext
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