Quantum mechanics and molecular dynamics studies on the C…H interaction between small fullerenes (C36 and C24) and [M(H2O)6]2+ (M = Ca2+, Zn2+) cations
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DOI: 10.1016/j.molliq.2019.112339
Abstract: Abstract The nature of C...H interactions between the C atoms of C36(D6h) and C24(D6) as π-systems with H atoms of [M(H2O)6]2+ (M = Ca2+, Zn2+) cations in the {π-system...…[M(H2O)6]2+} complexes were characterized using density functional theory (DFT)… read more here.
Keywords: h2o ca2; zn2 cations; ca2 zn2; h2o ... See more keywords