Planar pentacoordinate carbon in CAI5+: A global minimum

Yong Pei; Wei An; Keigo Ito; Paul Von Ragué Schleyer; Cheng Zeng Xiao

doi:10.1021/ja803365x

Planar pentacoordinate carbon in CAI₅⁺: A global minimum

Yong Pei
, Wei An
, Keigo Ito
, Paul Von Ragué Schleyer
, Cheng Zeng Xiao

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

198 Citations (Scopus)

Abstract

We report evidence for the first global-minimum structure having a planar pentacoordinate carbon. High-level ab initio computations and quantum molecular dynamics simulations at 300 and 400 K reveal that the most stable CAI ₅⁺ isomer has D_5h symmetry and is ∼3.80 kcal/mol lower in energy than the second most stable alternative. The latter has a nonplanar structure based on a tetrahedral CAI₄ moiety. The unexpectedly high proclivity for two-dimensional chemical bonding of the carbon in D_5h CAI₅⁺, the robust thermal stability indicated computationally, and its mass spectrometric detection suggest that experimental characterization of this planar pentacoordinate carbon cation at room temperature is a likely prospect. © 2008 American Chemical Society.

Original language	English
Pages (from-to)	10394-10400
Journal	Journal of the American Chemical Society
Volume	130
Issue number	31
DOIs	https://doi.org/10.1021/ja803365x
Publication status	Published - 6 Aug 2008
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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title = "Planar pentacoordinate carbon in CAI5+: A global minimum",

abstract = "We report evidence for the first global-minimum structure having a planar pentacoordinate carbon. High-level ab initio computations and quantum molecular dynamics simulations at 300 and 400 K reveal that the most stable CAI 5+ isomer has D5h symmetry and is ∼3.80 kcal/mol lower in energy than the second most stable alternative. The latter has a nonplanar structure based on a tetrahedral CAI4 moiety. The unexpectedly high proclivity for two-dimensional chemical bonding of the carbon in D5h CAI5+, the robust thermal stability indicated computationally, and its mass spectrometric detection suggest that experimental characterization of this planar pentacoordinate carbon cation at room temperature is a likely prospect. {\textcopyright} 2008 American Chemical Society.",

author = "Yong Pei and Wei An and Keigo Ito and Schleyer, \{Paul Von Ragu{\'e}\} and Xiao, \{Cheng Zeng\}",

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TY - JOUR

T1 - Planar pentacoordinate carbon in CAI5+

T2 - A global minimum

AU - Pei, Yong

AU - An, Wei

AU - Ito, Keigo

AU - Schleyer, Paul Von Ragué

AU - Xiao, Cheng Zeng

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2008/8/6

Y1 - 2008/8/6

N2 - We report evidence for the first global-minimum structure having a planar pentacoordinate carbon. High-level ab initio computations and quantum molecular dynamics simulations at 300 and 400 K reveal that the most stable CAI 5+ isomer has D5h symmetry and is ∼3.80 kcal/mol lower in energy than the second most stable alternative. The latter has a nonplanar structure based on a tetrahedral CAI4 moiety. The unexpectedly high proclivity for two-dimensional chemical bonding of the carbon in D5h CAI5+, the robust thermal stability indicated computationally, and its mass spectrometric detection suggest that experimental characterization of this planar pentacoordinate carbon cation at room temperature is a likely prospect. © 2008 American Chemical Society.

AB - We report evidence for the first global-minimum structure having a planar pentacoordinate carbon. High-level ab initio computations and quantum molecular dynamics simulations at 300 and 400 K reveal that the most stable CAI 5+ isomer has D5h symmetry and is ∼3.80 kcal/mol lower in energy than the second most stable alternative. The latter has a nonplanar structure based on a tetrahedral CAI4 moiety. The unexpectedly high proclivity for two-dimensional chemical bonding of the carbon in D5h CAI5+, the robust thermal stability indicated computationally, and its mass spectrometric detection suggest that experimental characterization of this planar pentacoordinate carbon cation at room temperature is a likely prospect. © 2008 American Chemical Society.

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DO - 10.1021/ja803365x

M3 - RGC 21 - Publication in refereed journal

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JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

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