From owner-chemistry@ccl.net Mon May 3 02:06:01 2010 From: "Joaquin Barroso Flores joaco_barroso---yahoo.com" To: CCL Subject: CCL:G: Sigma and Pi orbitals via NBO Message-Id: <-41783-100503020419-10220-YCwBaDNTD828zT9H2EJ4Kw|*|server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-388302785-1272866640=:84981" Date: Sun, 2 May 2010 23:04:00 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso,yahoo.com] --0-388302785-1272866640=:84981 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Within that same section (Second order perturbation theory analysis...) you= can see to which Cu-Cu bond the "back bonding" is occurring. Read the numb= er assigned to it, you will find teh acceptor bonds arent listed numericall= y and then go to the section labeled "Bond orbital/ Coefficients/ Hybrids" = and find the bond, it will describe the composition of the bond.=0A=0Ahope = it helps=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=0AJoaquin Barroso-Flores, Ph. D.=0AFacultatea de Chim= ie, Universitatea Babes-Bolyai=0ACluj-Napoca, Romania=0A=0A=0A-> http://joa= quinbarroso.com=0A-> http://joaquinbarroso.wordpress.com=0A=0A=0Ajoaquinbar= roso''a''chem.ubbcluj.ro=0Ajoaquin.barroso''a''gmail.com =0A=0A=0A"Blogastr= onom=EDa": http://joaquinbarroso.blogspot.com =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=0A=0A=0A=0A=0A___= _____________________________=0ADe: Comp Chem compchemgroup1#gmail.com =0APara: "Flores, Joaquin Barroso " =0AEnviado: domingo, 2 de mayo, 2010 16:39:21=0AAsunto: CCL:= G: Sigma and Pi orbitals via NBO=0A=0A=0ASent to CCL by: "Comp Chem" [comp= chemgroup1#gmail.com]=0ADear All,=0AHow I can identify the sigma and pi orb= ital from NBO analysis using Gaussian 09? =0A=0AAnother question, I have di= nuclear complex includes -Cu1-O(H)-Cu2- (the oxygen of hydroxyl group is co= ordinated with both Cu-atom). I did NBO analysis and I found the second per= terbution energy of LP(3)O-->BDCu1-Cu2 =3D 72 kJ/mol. The question is how I= know which orbital in both Cu1 and Cu2 interact with the lone pair of oxyg= en (2Pz??=0AThanks =0ACCG1=0A=0A=0A=0A-=3D This is automatically added to e= ach message by the mailing script =3D-=0ATo recover the email address of th= e author of the message, please change=0Athe strange characters on the top = line to the ++ sign. You can also=0Alook up the X-Original-From: line in the= mail header.=0A=0A=0A ==0A=0AE-mail to administrat= ors: CHEMISTRY-REQUEST++ccl.net or use=0A http://www.ccl.net/cgi-bin/cc= l/send_ccl_message=0A=0A=0A http://www.ccl.net/= chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://w= ww.ccl.net=0A=0A=0AConferences: http://server.= ccl.net/chemistry/announcements/conferences/=0A=0ASearch Messages: http://w= ww.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from C= CL with 5.7.1 error, check:=0A=0A=0ART= FI: http://www.ccl.net/chemistry/aboutccl/instructions/=0A=0A=0A --0-388302785-1272866640=:84981 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Within that same section (Second order perturbation theory ana= lysis...) you can see to which Cu-Cu bond the "back bonding" is occurring. = Read the number assigned to it, you will find teh acceptor bonds arent list= ed numerically and then go to the section labeled "Bond orbital/ Coefficien= ts/ Hybrids" and find the bond, it will describe the composition of the bon= d.

hope it helps
 
=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-Flor= es, Ph. D.
Facultatea de Chimie, Universitatea Babes-Bolyai
Cluj-Napo= ca, Romania



joaquinbarroso''a''chem.ubbcluj.ro
j= oaquin.barroso''a''gmail.com


"Blogastronom=EDa": <= a target=3D"_blank" href=3D"http://joaquinbarroso.blogspot.com">http://joaq= uinbarroso.blogspot.com
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De: Comp Chem compchemgroup1#gmail.com <owner-chemistry= ++ccl.net>
Para: "Flo= res, Joaquin Barroso " <joaco_barroso++yahoo.com>
Enviado: domingo, 2 de mayo, 2010 1= 6:39:21
Asunto: CCL:G: Sigma and Pi orbitals via NBO
<= br>
Sent to CCL by: "Comp  Chem" [compchemgroup1#gmail.com]
Dear= All,
How I can identify the sigma and pi orbital from NBO analysis usin= g Gaussian 09?

Another question, I have dinuclear complex includes = -Cu1-O(H)-Cu2- (the oxygen of hydroxyl group is coordinated with both Cu-at= om). I did NBO analysis and I found the second perterbution energy of LP(3)= O-->BDCu1-Cu2 =3D 72 kJ/mol. The question is how I know which orbital in= both Cu1 and Cu2 interact with the lone pair of oxygen (2Pz??
Thanks CCG1



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