From chemistry-request[ AT ]server.ccl.net Tue Aug 13 07:15:40 2002 Received: from hamlin.cc.boun.edu.tr ([193.140.192.230]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7DBFcl21064 for ; Tue, 13 Aug 2002 07:15:39 -0400 Received: by hamlin.cc.boun.edu.tr (Postfix, from userid 757) id E213320AE; Tue, 13 Aug 2002 14:08:16 +0300 (EET DST) Received: from localhost (localhost [127.0.0.1]) by hamlin.cc.boun.edu.tr (Postfix) with ESMTP id D60021C0D for ; Tue, 13 Aug 2002 14:08:16 +0300 (EET DST) Date: Tue, 13 Aug 2002 14:08:16 +0300 (EET DST) From: Nurcan Senyurt X-Sender: senyurtn $#at#$ hamlin.cc.boun.edu.tr To: chemistry ^%at%^ ccl.net Subject: NBO Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL users I have two different conformers of a molecule. I guess that in one of them, there are hyperconjugative interactions that stabilize it with respect to the other. I have performed NBO analysis and checked the donor-acceptor interactions. My question is: Is it logical to sum all the donor-acceptor interactions and deduce that the one with the higher sum is stabilized more than the other by the hyperconjugative interactions. Or should I choose specific donor-acceptor interactions among the tabulated in NBO analysis? My worry is; in the first case antibond-antibond interactions are also considered and in the latter case it is hard to make a wise selection among the donor-acceptor interactions. I appreciate any comments to my question. Thank you in advance. Nurcan Tuzun Bogazici University Chem Department 80815 Bebek, Istanbul Turkey