• The noncovalent complexes of nido-C₄B₂H₆ with H₂O, CH₃ OH and NH₃ Lewis bases: A Theoretical study

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      https://www.ias.ac.in/article/fulltext/jcsc/129/10/1647-1657

    • Keywords

       

      Carborane; noncovalent interaction; dihydrogen bond; hydrogen bond; MEP.

    • Abstract

       

      Quantum chemical calculations at the MP2/6-311++G(2d,2p) level of theory were used to examine the complexes resulting from the interactions between C₄B₂H₆ and HY Lewis bases (HY = NH₃, H₂O, and CH₃ OH molecules). Four different directional geometries could be obtained for C₄B₂H₆ -HY complexes.The complexes with conformation A had (B11-H12· · · H-Y) dihydrogen bond and C-Hmeta. . .YH hydrogen bondinteractions. In structure B, HY from the pentagonal basal plane interacted with carborane molecule. In conformation C, HY had DHB and HB interactions with peripheral B-H and C-Hortho bonds of the carboranebackbone. Finally, conformation D had only hydrogen bond interaction between HY with C-Hmeta bonds of the C₄B₂H₆. Among all the complexes resulting from the interaction of HY with C₄B₂H₆, the greatest interaction energy belonged to the complexes with configurations B. The Bader’s Quantum Theory of Atoms in Molecules (QTAIM) was used to analyze the optimized complexes. Molecular electrostatic potentials (MEP), vibrational frequencies and molecular energies (HOMO and LUMO) were also calculated for these clusters.

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