期刊
STRUCTURAL CHEMISTRY
卷 25, 期 5, 页码 1327-1342出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-014-0405-7
关键词
Cation-pi interaction energy; Aromaticity indices; Charge transfer; Coupling constant; AIM and NBO
Cation-pi complexes between several cations (Li+, Na+, K+, Be2+, Mg2+, and Ca2+) and different pi-systems such as para-substituted (F, Cl, OH, SH, CH3, and NH2) benzene derivatives have been investigated by UB3LYP method using 6-311++G** basis set in the gas phase and the water solution. The ions have shown cation-pi interaction with the aromatic motifs. Vibrational frequencies and physical properties such as dipole moment, chemical potential, and chemical hardness of these compounds have been systematically explored. The natural bond orbital analysis and the Bader's quantum theory of atoms in molecules are also used to elucidate the interaction characteristics of the investigated complexes. The aromaticity is measured using several well-established indices of aromaticity such as NICS, HOMA, PDI, FLU, and FLU pi. The MEP is given the visual representation of the chemically active sites and comparative reactivity of atoms. Furthermore, the effects of interactions on NMR data have been used to more investigation of the studied compounds.
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