Abstract
Substituent effect on the structure and electronic properties of the Si2(para-C6H4X)2 molecules (X = NH2, OH, Me, H, F, Cl, CN, NO2) were studied at wB97XD/6-311G(d,p) level of theory. The substituent effect on the structural parameters, reactivity parameters (hardness, chemical potential and electrophilicity) and 29Si NMR chemical shift was explored. Stability of the Si(para-C6H4X) fragments were investigated in the doublet and quartet states for illustration of the Si≡Si bond character. Substituent influence on the stability of these different spin multiplicities of Si(para-C6H4X) fragments was investigated. The Si–Si bonding situation in the studied molecules was examined via the Shubin Liu’s energy decomposition analysis (EDA-SBL), adaptive natural density partitioning (AdNDP), and Quantum theory of atoms in molecules (QTAIM) schemes.
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