From owner-chemistry@ccl.net Thu Jan 28 16:04:00 2010
From: "Silvina Pellegrinet pellegrinet**iquir-conicet.gov.ar" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: repulsive electronic interactions
Message-Id: <-41131-100128142702-31265-o2LRqvua0b2E4Hx9jgDl1A]=[server.ccl.net>
X-Original-From: "Silvina  Pellegrinet" <pellegrinet _ iquir-conicet.gov.ar>
Date: Thu, 28 Jan 2010 14:26:56 -0500


Sent to CCL by: "Silvina  Pellegrinet" [pellegrinet**iquir-conicet.gov.ar]
Hi everyone

I believe some structures I am studying have repulsive interactions between the lone pairs of two proximal oxygens. I have checked that there is a close contact between this two atoms (d 2.7 A) but I would like to analyse the electronic interactions between them in more detail. Does anyone know how to quantify a repulsive electronic interaction? Thanks!
Regards,

Silvina