From owner-chemistry@ccl.net Mon May 17 11:13:01 2010 From: "John john\a/ccdc.cam.ac.uk" To: CCL Subject: CCL: Help with halogen bonding Message-Id: <-41876-100514122918-4624-oj7Mg8XXulgAHnqT96mKKw_+_server.ccl.net> X-Original-From: "John" Content-Language: en-gb Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 14 May 2010 16:57:54 +0100 MIME-Version: 1.0 Sent to CCL by: "John" [john .. ccdc.cam.ac.uk] Dear Maria, I don't know the answer to your question. However there are several resources I can point you to. For literature on this matter you could try searching our WebCite literature database, under the category "Hydrogen bonding and Other Interactions" http://www.ccdc.cam.ac.uk/free_services/webcite/ This database tries to encompass those papers that make use of the Cambridge Structural Database, http://www.ccdc.cam.ac.uk/products/csd/ If you wish to carry out your own investigation of experimentally determined halogen interactions then the Isostar module of the Cambridge Structural Database System may be of interest to you. Isostar is a knowledge base of molecular interactions in small molecule and protein//ligand crystal structures and the type of interactions you are interested in will be represented. http://www.ccdc.cam.ac.uk/products/csd_system/isostar/ Please feel free to contact admin : ccdc.cam.ac.uk for further information. Your organisation may already have access to the database and to Mogul and, if so, we can tell you who you should contact. Regards John -----Original Message----- > From: owner-chemistry+ccdc-announce==ccdc.cam.ac.uk : ccl.net [mailto:owner-chemistry+ccdc-announce==ccdc.cam.ac.uk : ccl.net] On Behalf Of Mariya al-Rashida maria_al_rashida(!)hotmail.com Sent: 14 May 2010 08:28 To: Rutland, Anne Subject: CCL: Help with halogen bonding Sent to CCL by: "Mariya al-Rashida" [maria_al_rashida~!~hotmail.com] Hello everyone Im currently investigating crystal structures of some organic halogen compounds. I'm pretty sure i've come across some "Halogen Bonds" [haolgen bonds are non covalent interactions C-X...Y where X = halogen acting as lewis acceptor and Y = N or O acting lewis base]. What i know from literature, both exp and theoretical is that these interactions are found at distances equal to or slightly shorter than sum of van der wall radii. Whereas i'm getting these interactions at distance which is equal to sum of van der wall radii + 0.1. Does this still count as a halogen bond ??? Or should it be rather a weak type of haolgen bonding? Also does anyone know of any relavent theoretical literature for halogen bonding Your comments will be highly apreciated Mariiyahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtLEGAL NOTICE Unless expressly stated otherwise, information contained in this message is confidential. If this message is not intended for you, please inform postmaster : ccdc.cam.ac.uk and delete the message. The Cambridge Crystallographic Data Centre is a company Limited by Guarantee and a Registered Charity. Registered in England No. 2155347 Registered Charity No. 800579 Registered office 12 Union Road, Cambridge CB2 1EZ.