From owner-chemistry@ccl.net Sat Sep 29 11:44:00 2012 From: "Bruce Palfey brupalf(-)umich.edu" To: CCL Subject: CCL: Statistical study of weak bonds in chemical compounds Message-Id: <-47690-120929114241-5066-78Oaq1Brrno49z4xyhxwuA[*]server.ccl.net> X-Original-From: Bruce Palfey Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Sat, 29 Sep 2012 11:42:23 -0400 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Bruce Palfey [brupalf:+:umich.edu] Although it's a bit old, this book seems relevant. http://www.oup.com/us/catalog/general/subject/Chemistry/BiologicalChemistry/Crystallography/?view=usa&ci=9780195095494 ciao, Bruce On Sep 23, 2012, at 1:03 PM, Steve Williams willsd]![appstate.edu wrote: > > Sent to CCL by: Steve Williams [willsd%%appstate.edu] > CSD query may not give useful results even if it is well formulated. Nearly all of the structures in the CSD are X-ray diffraction structures. Since X-ray scattering power increases with electron density, and since the electron density of H atoms must be very low, X-ray methods are rather poor at locating H atom nuclear positions. There MAY be a few neutron diffraction structures in the CSD that will have the x-h-n motif that you seek, but if so there may not be very many of these. > Steve Williams > > Sent from my iPad > > On Sep 22, 2012, at 5:15 AM, "Alexandre Borrel alexandre.borrel*_*univ-paris-diderot.fr" wrote: > >> >> Sent to CCL by: "Alexandre Borrel" [alexandre.borrel _ univ-paris-diderot.fr] >> Dear Members, >> >> We would like to do a statistical study of weak bonds in chemical compounds. >> We are looking for data lengths and angles of hydrogen bonds X-H...N in first, secondary and tertiary amines. >> 1. Can you suggest references of publications mentioning that ? >> 2. Have you an idea of queries to retrieve in the Cambridge CSD bank the compounds with such bonding and locating the corresponding X,H,N atoms in the connection tables ? >> >> Thank you very much. >> >> Best regards, >> >> Alexandre Borrel. >> >> ----------------------------------------------- >> BORREL Alexandre >> PhD student University of Paris Diderot> > > >