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Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study

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Abstract

The reaction, electronic, molecular structures and bonding analysis of the haloalumylene substituted carbonyl complexes of the transition metal [TM(CO)3(AlX)] (TM = Group 10 metals; X = Halogens) were investigated at DFT/B3LYP/LANL2DZ/6-31G* level of theories. The charge distribution, orbital interaction between the transition metal (M) aluminium atom were analysed by NBO calculations. Energy dissociation analysis of the metal fragment and the haloalumylene fragment was studied. The feasibility of [TM(CO)3(AlX)] complexes were studied through five members coordinated transition state (TS).

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Authors and Affiliations

  1. PG and Research Department of Chemistry, Nehru Memorial College (Autonomous), Affiliated to Bharathidhasan University, Puthanampatti, Tiruchirappalli, India

    Alagan Sekar & Francisxavier Paularokiadoss

  2. PG and Research Department of Chemistry, St. Joseph’s College of Arts & Science (Autonomous), Cuddalore, India

    Francisxavier Paularokiadoss & Selvaraj Immanuel

  3. PG and Research Department of Chemistry, The American College (Autonomous), Madurai, India

    Thayalaraj Christopher Jeyakumar

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  1. Alagan Sekar
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Sekar, A., Paularokiadoss, F., Immanuel, S. et al. Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study. Theor Chem Acc 140, 101 (2021). https://doi.org/10.1007/s00214-021-02801-5

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