From owner-chemistry -A_T- ccl.net Fri May 14 17:11:00 2010 From: "Joaquin Barroso Flores joaco_barroso .. yahoo.com" To: CCL Subject: CCL: Help with halogen bonding Message-Id: <-41857-100514130218-2681-Dh6jtSH7jJ41ge0pV7ARCw!^!server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-1757933950-1273856525=:21562" Date: Fri, 14 May 2010 10:02:05 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso()yahoo.com] --0-1757933950-1273856525=:21562 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello =0ARemember atoms are not hard spheres=A0and that Allcock's definitio= n of secondary bonding as rij=A0<=A0(rvdwi + rvdwj) is an arbitrary one=A0b= ased on=A0a very intuitive idea of having these radii as the boundaries of = atoms.=A0Such a definition was created to account for intermolecular intera= ctions in the solid state.=A0In short I think you might still call them hal= ogen bonds but at the same time you should perform some population analysis= to assess the electron density between the interacting atoms so you know w= hether or not you have a bond between them. =0ASome time ago=A0we wrote a p= aper on the topic. =0A=0ABarroso-Flores, J. et al J. Organomet. Chem. 689 (= 2004) 2096-2102 doi:10.1016/j.jorganchem.2004.03.035=0A=0AHope this helps= =0A=0AJoaqu=EDn=0A=A0=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0AJoaquin Barroso-Flores, Ph. D.=0A= Centro Conjunto de Investigacion en Quimica Sustentable=0AInstituto de Quim= ica=0AUNAM =0A=0A-> http://joaquinbarroso.wordpress.com=0A=0Ajoaquin.barros= o''a''gmail.com =0A=0A"Blogastronom=EDa": http://joaquinbarroso.blogspot.co= m =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D =0A=0A=0A=0A=0A________________________________=0ADe:= Mariya al-Rashida maria_al_rashida(!)hotmail.com = =0APara: "Flores, Joaquin Barroso " =0AEnv= iado: viernes, 14 de mayo, 2010 2:28:21=0AAsunto: CCL: Help with halogen bo= nding=0A=0A=0ASent to CCL by: "Mariya=A0 al-Rashida" [maria_al_rashida~!~ho= tmail.com]=0AHello everyone=0A=0AIm currently investigating crystal structu= res of some organic halogen compounds. I'm pretty sure i've come across som= e "Halogen Bonds" [haolgen bonds are non covalent interactions C-X...Y wher= e X =3D halogen acting as lewis acceptor and Y =3D N or O acting lewis base= ]. What i know from literature, both exp and theoretical is that these inte= ractions are found at distances equal to or slightly shorter than sum of va= n 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 hal= ogen bond ??? Or should it be rather a weak type of haolgen bonding?=0A=0AA= lso does anyone know of any relavent theoretical literature for halogen bon= ding=0A=0AYour comments will be highly apreciated=0AMariiya=0A=0A=0A=0A-=3D= This is automatically added to each message by the mailing script =3D-=0AT= o recover the email address of the author of the message, please change=0At= he strange characters on the top line to the /./ sign. You can also=0Alook up= the X-Original-From: line in the mail header.=0A=0AE-mail to subscribers: = CHEMISTRY/./ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send= _ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST/./ccl.net or us= e=0A=A0 =A0 =A0=0A=0ASubscr= ibe/Unsubscribe: =0A=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtm= l=0A=0A=0A=0AJob: htt= p://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/announ= cements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/sea= rchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error, che= ck:=0A=A0 =A0 =A0=0A=0ARTFI: http://www.ccl= .net/chemistry/aboutccl/instructions/=0A=0A=0A --0-1757933950-1273856525=:21562 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A
Hello
=0A
Remember atoms are n= ot hard spheres and that Allcock's definition of secondary bonding as = rij < (rvdwi + rvdwj) is an arbitrary one based on a= very intuitive idea of having these radii as the boundaries of atoms. = ;Such a definition was created to account for intermolecular interactions i= n the solid state. In short I think you might still call them halogen = bonds but at the same time you should perform some population analysis to a= ssess the electron density between the interacting atoms so you know whethe= r or not you have a bond between them.
=0A
Some time ago we = wrote a paper on the topic.
=0A
 
=0A
Barroso-Flore= s, J. et al J. Organomet. Chem. 689 (2004) 2096-2102 doi:10.1016/j.jorganch= em.2004.03.035
=0A
 
=0A
Hope this helps
=0A 
=0A
Joaqu=EDn
=0A

 

=0A

=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
Joaquin Barroso-Flores, Ph. D.
Centro Conjunto de Investigacion en Q= uimica Sustentable
Instituto de Quimica
UNAM

=0A
-> ht= tp://joaquinbarroso.wordpress.com

=0A
joaquin.barroso''a''gmai= l.com

=0A
"Blogastronom=EDa": http://joaquinbarroso.blogspot.= com
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D =0A

=0A

=0A
=0A
=0A= De: Mariya al-Rashida maria_al_rashida(!)hotmail.com <owner-c= hemistry/./ccl.net>
Para: "Flores, Joaquin Barroso " <joaco_barroso/./yahoo.com>
Enviado: viernes, 14 de mayo,= 2010 2:28:21
Asunto: CC= L: 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 compound= s. I'm pretty sure i've come across some "Halogen Bonds" [haolgen bonds are= non covalent interactions C-X...Y where X =3D halogen acting as lewis acce= ptor and Y =3D N or O acting lewis base]. What i know from literature, both= exp and theoretical is that these interactions are found at distances equa= l to or slightly shorter than sum of van der wall radii. Whereas i'm getting these interactions at distance which i= s equal to sum of van der wall radii + 0.1. Does this still count as a halo= gen bond ??? Or should it be rather a weak type of haolgen bonding?

= Also does anyone know of any relavent theoretical literature for halogen bo= nding

Your comments will be highly apreciated
Mariiya


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