From owner-chemistry*- at -*ccl.net Tue Dec 31 03:43:00 2013
From: "Dornoo Sharnod rina.dao:_:gmail.com" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL:G: frontier orbital of ionic liquids
Message-Id: <-49490-131231013525-12515-GHPNsjgZFgQVoCXfX01EKA|*|server.ccl.net>
X-Original-From: "Dornoo  Sharnod" <rina.dao(~)gmail.com>
Date: Tue, 31 Dec 2013 01:35:23 -0500


Sent to CCL by: "Dornoo  Sharnod" [rina.dao .. gmail.com]
hi, all
I have been computing properites of some ionic liquids of N-methyl pyridine type 
cation and some anions( namely BF4-, PF6-, and AlBr4-). It happens that, the 
structures are all similar at the same basis set, but the orbitals show much 
difference. The LUMO of the ionic liquids with the PF6- and AlBr4- almost lie on 
the anions, while the M-Pyridine BF4- ionic liquid has a LUMO that locates on 
the cation. 
I use gaussian 03, a b3lyp/6-31g(d,p) calculation. I don't know what it 
indicates. does it have to do with the method or basis set ? I can't make sure 
the phenomenon is due to the difference of the molecular properties or just came   
> from the method ? Could anyone help me with an advice?

thank you ~