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Theoretical Investications on Geometric and Electronic Structure, Bonding and Spectral Properties of Dimolybdaboranes (CpMo)2B5H8 X (X = H, OH, OC6H5)


Affiliations
1 Department of Chemistry, Mahendra Arts and Science College (Autonomous), Kalippatti, Namakkal – 637501, Tamil Nadu, India
2 Department of Chemistry, Vivekanandha College of Arts and Sciences for women (Autonomous), Tiruchengode – 637205, Namakkal, Tamil Nadu, India
 

Density Functional Theory calculations are used to address both the geometrical and electronic structural features, bonding and magnetic properties of the group 6 dimetallaboranes which includes, dimolybedaboranes of the type (CpMo)<sub>2</sub>(B<sub>5</sub>H<sub>9</sub>) (1), and its derivatives (CpMo)<sub>2</sub> (B<sub>4</sub> H<sub>8</sub> X) (X = OH (2), OC<sub>6</sub>H<sub>5</sub> (3)). Compound (CpMo)<sub>2</sub>B<sub>5</sub>H<sub>9</sub> (1) is experimentally known and compounds 2 and 3 are new molybdenum analogues. DFT (BP86/TZVP) computed metrical parameters and electronic and spectral properties are in good agreement with the experimental values of related clusters and suggest the stability and possible synthesis of new clusters (CpMo)<sub>2</sub>(B<sub>4</sub>H<sub>8</sub>OH) 2 and CpMo)<sub>2</sub> (B<sub>4</sub>H<sub>8</sub>OPh) 3.

Keywords

Metallaborane, Spectroscopy, DFT
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  • Theoretical Investications on Geometric and Electronic Structure, Bonding and Spectral Properties of Dimolybdaboranes (CpMo)2B5H8 X (X = H, OH, OC6H5)

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Authors

Bharathi K.
Department of Chemistry, Mahendra Arts and Science College (Autonomous), Kalippatti, Namakkal – 637501, Tamil Nadu, India
Brindha V.
Department of Chemistry, Mahendra Arts and Science College (Autonomous), Kalippatti, Namakkal – 637501, Tamil Nadu, India
Nithya S.
Department of Chemistry, Mahendra Arts and Science College (Autonomous), Kalippatti, Namakkal – 637501, Tamil Nadu, India
Krishnamoorthy B. S.
Department of Chemistry, Vivekanandha College of Arts and Sciences for women (Autonomous), Tiruchengode – 637205, Namakkal, Tamil Nadu, India

Abstract


Density Functional Theory calculations are used to address both the geometrical and electronic structural features, bonding and magnetic properties of the group 6 dimetallaboranes which includes, dimolybedaboranes of the type (CpMo)<sub>2</sub>(B<sub>5</sub>H<sub>9</sub>) (1), and its derivatives (CpMo)<sub>2</sub> (B<sub>4</sub> H<sub>8</sub> X) (X = OH (2), OC<sub>6</sub>H<sub>5</sub> (3)). Compound (CpMo)<sub>2</sub>B<sub>5</sub>H<sub>9</sub> (1) is experimentally known and compounds 2 and 3 are new molybdenum analogues. DFT (BP86/TZVP) computed metrical parameters and electronic and spectral properties are in good agreement with the experimental values of related clusters and suggest the stability and possible synthesis of new clusters (CpMo)<sub>2</sub>(B<sub>4</sub>H<sub>8</sub>OH) 2 and CpMo)<sub>2</sub> (B<sub>4</sub>H<sub>8</sub>OPh) 3.

Keywords


Metallaborane, Spectroscopy, DFT

References





DOI: https://doi.org/10.15613/sijrs%2F2018%2Fv5i2%2F207622