Dear Cornie, check:=A0Org. Lett., Vol. 9, No= . 10, 2007. You will find that non-covalent interactions are indeed importa= nt to describe some steps in the catalytic cycle of olefin metathesis.=A0

You have two main ways t= o incorporare dispersion corrections:

1. Minnesota Density= Functionals like M0X familie;

2. Add dispersion energy in 'a posterior' way to= the usual DFT energy using the Grimme=B4s methodolgy.=A0

Moreover, Gaussian09, Rev D.01, recently = released, is able to perform DFT-D3 calculations by including the keyword &= quot;EmpiricalDispersion" (check Gaussian09 tutorial).

Regards

D= r. Francisco Nu=F1ez Zarur
Postdoctoral Researcher
Swiss Federal Institute of Technology -=A0ETH=A0= Zurich
HCI - H127
Wolfgang-Pauli-Strasse 10
CH-8093 Z=FCrich, Swit= zerland
Phone: +41 44 633 4152

2014-01-28 Cornie van Sittert Cornie.Van= Sittert:+:nwu.ac.za <= owner-chemistr= y ~ ccl.net>

Sent to CCL by: "Cornie =A0van Sittert" [Cornie.VanSittert_+_nwu.ac.za]
Is it important to calculate the dispersion correction in DFT calculation i= f I am investigating the mechanism of alkene metathesis with Grubbs catalys= t? =A0If so, why?

-=3D This is automatically added to each message by the mailing script =3D-=
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--089e0115f902805d2904f10ccd8a-- From owner-chemistry@ccl.net Tue Jan 28 17:42:00 2014 From: "Christopher Cramer cramer**umn.edu" To: CCL Subject: CCL:G: Dispersion correction Message-Id: <-49610-140128163805-2039-JuTdBQlAwEamcQk8duHl8A]*[server.ccl.net> X-Original-From: Christopher Cramer Content-Type: multipart/alternative; boundary="Apple-Mail=_D0142F0F-EF4D-4DFA-968C-13124565A28C" Date: Tue, 28 Jan 2014 15:37:58 -0600 Mime-Version: 1.0 (Mac OS X Mail 7.1 \(1827\)) Sent to CCL by: Christopher Cramer [cramer(_)umn.edu] --Apple-Mail=_D0142F0F-EF4D-4DFA-968C-13124565A28C Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 With respect to the question =93If so, why=94, I=92d answer, = =93substantial literature precedent suggests medium-range correlation = effects have a large influence on complexation and reaction energetics=94.= In Martinez, H.; Mir=F3, P.; Charbonneau, P.; Hillmyer, M. A.; Cramer, = C. J. "Selectivity in Ring-opening Metathesis Polymerization of = Z-Cyclooctenes Catalyzed by a Second-generation Grubbs Catalyst" ACS = Catal. 2012, 2, 2547 (doi:10.1021/cs300549u), my co-workers and I = summarize specific instances of ours and others evaluation of precisely = this point (p. 2548, references 20, 26-38). Best regards, Chris Cramer On Jan 28, 2014, at 13:26, Francisco Nu=F1ez Zarur franuz21|-|gmail.com = wrote: > Dear Cornie, check: Org. Lett., Vol. 9, No. 10, 2007. You will find = that non-covalent interactions are indeed important to describe some = steps in the catalytic cycle of olefin metathesis.=20 >=20 > You have two main ways to incorporare dispersion corrections: >=20 > 1. Minnesota Density Functionals like M0X familie; > 2. Add dispersion energy in 'a posterior' way to the usual DFT energy = using the Grimme=B4s methodolgy.=20 >=20 > Moreover, Gaussian09, Rev D.01, recently released, is able to perform = DFT-D3 calculations by including the keyword "EmpiricalDispersion" = (check Gaussian09 tutorial). >=20 > Regards >=20 >=20 > Dr. Francisco Nu=F1ez Zarur > Postdoctoral Researcher > Swiss Federal Institute of Technology - ETH Zurich > HCI - H127 > Wolfgang-Pauli-Strasse 10 > CH-8093 Z=FCrich, Switzerland > Phone: +41 44 633 4152 >=20 >=20 > 2014-01-28 Cornie van Sittert Cornie.VanSittert:+:nwu.ac.za = >=20 > Sent to CCL by: "Cornie van Sittert" [Cornie.VanSittert_+_nwu.ac.za] > Is it important to calculate the dispersion correction in DFT = calculation if I am investigating the mechanism of alkene metathesis = with Grubbs catalyst? If so, why? >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 >=20 > E-mail to subscribers: CHEMISTRY() ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST() ccl.net or use>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20 >=20>=20>=20 >=20 >=20 -- Christopher J. Cramer Elmore H. Northey Professor and Associate Dean for Academic Affairs University of Minnesota Department of Chemistry and College of Science & Engineering Minneapolis, MN 55455-0431 Phone: (612) 624-0859 (Chemistry) Phone: (612) 624-9371 (CSE) -------------------------- Mobile: (952) 297-2575 Email: cramer__umn.edu Twitter: __ChemProfCramer Website: http://pollux.chem.umn.edu --Apple-Mail=_D0142F0F-EF4D-4DFA-968C-13124565A28C Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252 With = respect to the question =93If so, why=94, I=92d answer, =93substantial = literature precedent suggests medium-range correlation effects have a = large influence on complexation and reaction = energetics=94.

In Martinez, H.; Mir=F3, P.; = Charbonneau, P.; Hillmyer, M. A.; Cramer, C. J. "Selectivity in = Ring-opening Metathesis Polymerization of Z-Cyclooctenes Catalyzed = by a Second-generation Grubbs Catalyst" ACS = Catal. 2012, 2, 2547 (doi:10.1021/cs300549u), my co-workers = and I summarize specific instances of ours and others evaluation of = precisely this point (p. 2548, references 20, = 26-38).

Best = regards,

Chris = Cramer

On Jan 28, 2014, at 13:26, Francisco Nu=F1ez Zarur franuz21|-|gmail.com <owner-chemistry__ccl.net> = wrote:

Dear Cornie, check: Org. = Lett., Vol. 9, No. 10, 2007. You will find that non-covalent = interactions are indeed important to describe some steps in the = catalytic cycle of olefin metathesis.

You have two main ways to = incorporare dispersion corrections:

1. Minnesota Density Functionals = like M0X familie;

2. Add dispersion energy in 'a posterior' way to the usual = DFT energy using the Grimme=B4s methodolgy.

Moreover, Gaussian09, Rev D.01, recently = released, is able to perform DFT-D3 calculations by including the = keyword "EmpiricalDispersion" (check Gaussian09 tutorial).

Regards

Dr. Francisco Nu=F1ez Zarur
Postdoctoral Researcher
Swiss Federal Institute of Technology = - ETH Zurich
HCI - H127
Wolfgang-Pauli-Strasse = 10
CH-8093 Z=FCrich, Switzerland
Phone: +41 44 633 = 4152

2014-01-28 Cornie van Sittert = Cornie.VanSittert:+:nwu.ac.za <owner-chemistry() ccl.net>

Sent to CCL by: "Cornie van Sittert" [Cornie.VanSittert_+_nwu.ac.za]
Is it important to calculate the dispersion correction in DFT = calculation if I am investigating the mechanism of alkene metathesis = with Grubbs catalyst? If so, why?

-=3D This is automatically added to each message by the mailing script = =3D-

E-mail to subscribers: CHEMISTRY() ccl.net or use:
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http://www.ccl.net/spammers.txt

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Christopher J. Cramer

Elmore H. Northey Professor = and

Associate Dean for Academic = Affairs

Department of Chemistry and

College of Science = & = Engineering

Phone: (612) 624-0859 (Chemistry)

Phone: (612) 624-9371 = (CSE)

Mobile: (952) = 297-2575

cramer__umn.edu

Twitter: __ChemProfCramer

Website: http://pollux.chem.umn.edu<= /div>

= --Apple-Mail=_D0142F0F-EF4D-4DFA-968C-13124565A28C--