From owner-chemistry@ccl.net Sun Jan 17 14:36:01 2010 From: "marjan abedi marjan_abedi2004++yahoo.com" To: CCL Subject: CCL:G: question Message-Id: <-41057-100117124601-12453-Tb3yxJhXmiDvgMcwwE9yPw.@.server.ccl.net> X-Original-From: "marjan abedi" Date: Sun, 17 Jan 2010 12:45:57 -0500 Sent to CCL by: "marjan abedi" [marjan_abedi2004(!)yahoo.com] Hi I am doing DFT calculations on copper complex with organic molecule with Gaussian 98 I could calculate the electronic structure with DFT method that the HOMO-LUMO gap is about 3 ev and the LUMO orbital is characterized by dx2-y2 with spin b. In the experimental data the electronic spectra for complex show a band as a shoulder in the visible region 650nm that ascribed to d-d transition (dxz, yz dx2-y2 ) of Cu(II) ion in similar complexes. I want to discuss on this band and calculate the spin-allowed doublet-doublet electronic transitions of the compound. So I use TDDFT method to calculation with #p td=(nstates=6) ub3lyp/gen in route section and same basis sets that used for DFT. The TDDFT calculation show that the experimental band at 650 nm (1.9074 eV) originates in the HOMO-20(B) to LUMO(B). But in DFT calculation the HOMO-LUMO gap is about 3 ev and the HOMO-20(B) - LUMO(B) gap is 5.8 ev . Therefore I have hit to this problem and I can't understand and discuss this. Therefore I wonder if you mind calculating the compound. From owner-chemistry@ccl.net Sun Jan 17 15:11:01 2010 From: "Serdar Bado?lu sbadoglu#,#gazi.edu.tr" To: CCL Subject: CCL:G: NICS calculation using GIAO method Message-Id: <-41058-100117095913-645-l0o1/zYzWwGvVfzY6L4t+Q+*+server.ccl.net> X-Original-From: "Serdar Bado?lu" Date: Sun, 17 Jan 2010 14:07:26 -0000 Sent to CCL by: "Serdar Bado?lu" [sbadoglu#,#gazi.edu.tr] Dear Uttama, Schleyer defined NICS(0)as “absolute magnetic shielding computed at ring center (nonweighted mean of the heavy atom coordinates)”. So simply you need to sum the values of X coordinates of all atoms in the ring and divide them by the number of the atoms. The same for Y and Z coordinates. According to these coordinates you'll put the first ghost atom. Other ghost atoms will be several angstroms above or below the first one, on the same axis. The rest is easy, just start a routine NMR calculation, then look for the isotropic shielding values of Bq atoms in the output text. Hope this helps.. > > Sent to CCL by: "Uttama Mukherjee" [uttamachemistry..gmail.com] > I wanted to know the actual method of giving a gaussian job for the calculation of NICS values using GIAO method with G03. In one of your NICS summary, you have said to include a ghost atom(Bq) at the geometric centre. So my question is, how to include this atom at the centre in a gaussian job format & how to get the geometric centre(also above & below the plane, away from the centre etc...). Also, how does the output look like? what values we have to consider for this calculation? So many questions...kindly help. > Uttama Mukherjee > -- Serdar BADOGLU From owner-chemistry@ccl.net Sun Jan 17 17:05:01 2010 From: "Morad El-Hendawy m80elhendawy{=}yahoo.com" To: CCL Subject: CCL:G: question Message-Id: <-41059-100117170212-20318-A1V0LDS90VlU5goCAQdmbg(_)server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="0-210201016-1263762116=:87339" Date: Sun, 17 Jan 2010 13:01:56 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy .. yahoo.com] --0-210201016-1263762116=:87339 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Marjan, Do you take into account the effect of environment such as the solvent, eit= her the specific (like H-bonding, charge transfer interaction) or the gener= al effects? These often affect greatly. Another thing, check the oscillator= strength. Sometimes, it is considered a good indicator for the right elect= ronic transition. Morad, Ireland=20 --- On Sun, 1/17/10, marjan abedi marjan_abedi2004++yahoo.com wrote: > From: marjan abedi marjan_abedi2004++yahoo.com Subject: CCL:G: question To: "El-Hendawy, Morad Metwally " Date: Sunday, January 17, 2010, 7:45 PM Sent to CCL by: "marjan=A0 abedi" [marjan_abedi2004(!)yahoo.com] Hi I am doing DFT calculations on copper complex with organic molecule with Ga= ussian 98 I could calculate the electronic structure with DFT method that t= he HOMO-LUMO gap is about 3 ev and the LUMO orbital is characterized by dx2= -y2 with spin b. In the experimental data the electronic spectra for comple= x show a band as a shoulder in the visible region 650nm that ascribed to d-= d transition (dxz, yz dx2-y2 ) of Cu(II) ion in similar complexes. I want t= o discuss on this band and calculate the spin-allowed doublet-doublet elect= ronic transitions of the compound. So I use TDDFT method to calculation wit= h=A0=20 #p td=3D(nstates=3D6) ub3lyp/gen in route section and same basis sets that = used for DFT.=A0=A0=A0The TDDFT calculation show that the experimental band= at=A0 650 nm (1.9074 eV)=A0 originates in the HOMO-20(B) to LUMO(B). But i= n DFT calculation the HOMO-LUMO gap is about 3 ev and the HOMO-20(B) - LUMO= (B) gap is 5.8 ev . Therefore I have hit to this problem and I can't unders= tand and discuss this. Therefore I wonder if you mind calculating the compo= und. -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-210201016-1263762116=:87339 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Marjan,
Do you take into accou= nt the effect of environment such as the solvent, either the specific (like= H-bonding, charge transfer interaction) or the general effects? These ofte= n affect greatly. Another thing, check the oscillator strength. Sometimes, = it is considered a good indicator for the right electronic transition.
M= orad,
Ireland

--- On Sun, 1/17/10, marjan abedi marjan_abedi2= 004++yahoo.com <owner-chemistry[]ccl.net> wrote:

From: marjan abedi marjan_abedi2004++yahoo.com <ow= ner-chemistry[]ccl.net>
Subject: CCL:G: question
To: "El-Hendawy, M= orad Metwally " <m80elhendawy[]yahoo.com>
Date: Sunday, Jan= uary 17, 2010, 7:45 PM


Sent to CCL by: "marjan  abedi" [marjan_abedi2004(!)yahoo.com]
Hi
I am doing DF= T calculations on copper complex with organic molecule with Gaussian 98 I c= ould calculate the electronic structure with DFT method that the HOMO-LUMO = gap is about 3 ev and the LUMO orbital is characterized by dx2-y2 with spin= b. In the experimental data the electronic spectra for complex show a band= as a shoulder in the visible region 650nm that ascribed to d-d transition = (dxz, yz dx2-y2 ) of Cu(II) ion in similar complexes. I want to discuss on = this band and calculate the spin-allowed doublet-doublet electronic transit= ions of the compound. So I use TDDFT method to calculation with 
#= p td=3D(nstates=3D6) ub3lyp/gen in route section and same basis sets that u= sed for DFT.   The TDDFT calculation show that the experimen= tal band at  650 nm (1.9074 eV)  originates in the HOMO-20(B) to = LUMO(B). But in DFT calculation the HOMO-LUMO gap is about 3 ev and the HOMO-20(B) - LUMO(B) gap is 5.8 ev . Therefore I have hit to this problem = and I can't understand and discuss this. Therefore I wonder if you mind cal= culating the compound.



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