conformational search of cation metal complexes
- From: "Nada A Al-Jallal Sci. College Malaz" <najallal -x- at -x-
ksu.edu.sa>
- Subject: conformational search of cation metal complexes
- Date: Mon, 31 Mar 2003 14:39:16 -0300 (GMT)
Dear CCl members:
I did conformationl search on a cyclic molecule using the MM3 method which
went ok. Then I wanted to do conformational search on the alkali metal
complexes with this cyclic molecule but I found the the program doing the
conformational search, CAChe, places the alkali metal cation at about 5
angstrom from the molecule ring, although experimentlly and ab initio
calculations predicts only 2-3 angstrom.
My question is just to make sure the the problem is that the MM3 method is
not able to handle cation metal complexes. Any suggestions to go around
this problem, I mean doing conformational search of cation metal
complexes, is most appreciated.
Best regards,
Nada Al-Jallal