User 870ab5b546
11-10-2007 23:48:09
Hi,
Shouldn't both HN3 and N3- have acidic pKa's of around 0 in static, macrospecies mode?
If I switch to microspecies mode, I get basic pKa's of -0.7 and -11.6 for the H-bearing N and the anionic N in HN3 in both dynamic and static mode, and I do not get any acidic pKa's. For N3-, I get basic pKa's of -0.7 for both terminal N atoms in both dynamic (correct) and static (incorrect) modes.
| Code: |
| [bob@epoch bob]$ evaluate -e "apKa()" "[N-]=[N+]=[N-]" ;; [bob@epoch bob]$ evaluate -e "apKa()" "[N-]=[N+]=N" ;; [bob@epoch bob]$ evaluate -e "bpKa()" "[N-]=[N+]=[N-]" -11.29;;-12.64 [bob@epoch bob]$ evaluate -e "bpKa()" "[N-]=[N+]=N" -11.29;;-12.64 |
Shouldn't both HN3 and N3- have acidic pKa's of around 0 in static, macrospecies mode?
If I switch to microspecies mode, I get basic pKa's of -0.7 and -11.6 for the H-bearing N and the anionic N in HN3 in both dynamic and static mode, and I do not get any acidic pKa's. For N3-, I get basic pKa's of -0.7 for both terminal N atoms in both dynamic (correct) and static (incorrect) modes.