From: Phillip B. <pw...@wi...> - 2005-12-08 03:13:03
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> The issue that has been raised is ... > > Q: If someone presents a charge that is not present in the table, > what do > we do? > > Based upon feedback from Rene, Richard, and you I will investigate the > feasibility of linearly interpolating between values. Hold on a minute... If for example there is a formal charge of +1 for the N in ammonium, then it clearly won't match any of existing N entries in the ionic charge table: the -3 'ionic' charge (oxidation state) of ammonium-N, +5 of nitrate-N, nor 0 (unspecified) for N2. Even if we could conveniently interpolate, I honestly can't see that there is a need to force a special radius for that N...neither for calculating bonds nor for spacefill display...since the formal charge doesn't enter into those matters at all. (It is important that the atom's charge, whatever it is, however, remains unaltered for labelling purposes, as previously mentioned.) --Phil |