Brindha Veerappan and Krishnamoorthy Bellie Sundaram (2024) Isomer Preferences and Structural Studies on Cobaltaboranes – A Theoretical Investigation. Isomer Preferences and Structural Studies on Cobaltaboranes – A Theoretical Investigation, 14 (3). pp. 1-14. ISSN 2069-5837

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Abstract

Metallaborane is a new type of hybrid cluster with metal-boron (M-B) bonds, connecting
polyhedral boranes and transition metal clusters, leading to novel structural features and diverse
applications. Here we have studied the isomer preferences, electronic and geometric structural features,
and spectroscopic properties of pentaborane(9) B5H9 (1) analogous to cobaltaboranes 1-(CpCo)B4H8
(2), 1-(Cp*Co)B4H8 (3), 2-(CpCo)B4H8 (4), 2-(Cp*Co)B4H8 (5), 1,2-(CpCo)B3H7 (6), 1,2
(Cp*Co)B3H7 (7), 2,4-(CpCo)B3H7 (8) and 2,4-(Cp*Co)B3H7 (9) where Cp=C5H5; Cp*=C5Me5, using
density functional theory (DFT) methods. The computed geometries, 11B, 1H, and 13C nuclear magnetic
resonance (NMR) chemical shifts, molecular orbital (MO) analysis, and reactivity parameters are in
good agreement with their stability, experimental geometry, and spectroscopic results, and, thus, highly
useful in understanding the structural features of cobaltaborane clusters in a complete manner. The
experimental evidence of different isomers and their stability is analyzed, and the possible structures
are studied theoretically when the experimental structures are unavailable. The DFT method is once
again successfully used to predict the preferred isomers and study their structural features.

Item Type: Article
Uncontrolled Keywords: metallaborane; polyhedral borane; isomer preference; cobaltaborane; DFT; NMR.
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Dr. B Sivakumar
Date Deposited: 18 Jun 2026 10:07
Last Modified: 18 Jun 2026 10:07
URI: https://ir.psgcas.ac.in/id/eprint/2931

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