|
You can calculate energy and decide
what is
the most probable site, according to thermodynamics. I don't know G0W, but I know that you can do it
with G09. מ:
owner-chemistry+hayak==ariel.ac.il|ccl.net
[owner-chemistry+hayak==ariel.ac.il|ccl.net]
בשם Olasunkanmi Lukman Olawale walecomuk(a)yahoo.co.uk
[owner-chemistry|ccl.net]
נשלח: יום רביעי 04 מרץ 2015 08:29 אל: חיה קורנוויץ - דר/Haya Kornweitz - Dr' נושא: CCL: Metal-Ligand non-covalent attack Dear All,
I am considering a multidentate ligand with
different donor atoms.
I like to predict the most probable site of
attack by a metal atom/ion without carrying out molecular dynamics
simulation.
I think of dropping the metal atom
arbitrarily around the ligand and carry out geometry optimization. Perhaps, I
will observe where the metal tends to bind.
Do you think this is a good idea? Will it
be appropriate to do this with G09W?
I welcome your
opinions.
Regards.
Lukman Olawale Olasunkanmi
Current Address: Department of Chemistry, Faculty of Agriculture, Science and Technology, North West University (Mafikeng Campus), South Africa. Cell: +27710156252 OR +27747614116 Permanent Address: Department of Chemistry, Obafemi Awolowo University, Ile-Ife, Nigeria. Cell: +234 805 240 1564 |