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Charge Saturation And Neutral Substitutions In Halomethanes And Their Group 14 Analogues, Bernard K. Wittmaack, Chad Crigger, Matthew Guarino, Kelling J. Donald

Chemistry Faculty Publications

A computational analysis of the charge distribution in halomethanes and their heavy analogues (MH_4-nX_n: M= C, Si, Ge, Sn, Pb; X = F, Cl, Br, I) as a function of _n uncovers a previously unidentified saturation limit for fluorides when M ≠ C. We examine the electron densities obtained at the CCSD, MP2(full), B3PW91, and HF levels of theory for 80 molecules for four different basis sets. A previously observed substituent independent charge at F in fluoromethanes is shown to be a move toward saturation that is restricted by the low polarizability of C. This limitation …