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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
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 (MH4-nXn: 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 …