Volume 63, Issue 13 e202318741
Communication

Pushing The Extreme of Multicentre Bonding: Planar Pentacoordinate Hydride

Kangkan Sarmah

Kangkan Sarmah

Advanced Computational Chemistry Centre, Cotton University Panbazar, Guwahati, Assam, INDIA-, 781001

All authors contributed equally.

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Amlan J. Kalita

Amlan J. Kalita

Advanced Computational Chemistry Centre, Cotton University Panbazar, Guwahati, Assam, INDIA-, 781001

All authors contributed equally.

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Siddhartha K. Purkayastha

Siddhartha K. Purkayastha

Advanced Computational Chemistry Centre, Cotton University Panbazar, Guwahati, Assam, INDIA-, 781001

All authors contributed equally.

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Dr. Ankur K. Guha

Corresponding Author

Dr. Ankur K. Guha

Advanced Computational Chemistry Centre, Cotton University Panbazar, Guwahati, Assam, INDIA-, 781001

All authors contributed equally.

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Dedicated to Dr. Gargi Borgohain for her departed soul.
First published: 01 February 2024
Citations: 2

Graphical Abstract

Planar pentacoordinate hydride has been predicted for the first time in the global minimum C2V geometry of Li5H6 cluster.

Abstract

Planar hypercoordination has sparkled interest among the researchers from last few decades. Most of the elements in the Periodic Table have shown this remarkable structural feature. However, the smallest element, hydrogen, is missing in the list. No evidence is there in the literature. Herein, we introduce the first planar pentacoordinate hydrogen atom (ppH) in the global minimum geometry of Li5H6 cluster. Bonding analysis indicates that the central hydrogen atom is stabilized by multicentre bonding with five surrounding Li atoms. Natural charge analysis reveals that the central hydrogen is acting like a hydride which is strongly attracted by the positively charged surrounding lithium centres. The ppH structure is stabilized by strong electrostatic attraction as well as extensive multicentre bonding. Aromaticity has no role to play here. The cluster is dynamically stable and is expected to be detected in gas phase.

Data Availability Statement

The data that support the findings of this study are available in the supplementary material of this article.

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