Articles written in Journal of Chemical Sciences
Volume 129 Issue 10 October 2017 pp 1647-1657 REGULAR ARTICLE
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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