From owner-chemistry@ccl.net Fri Dec 9 01:30:00 2016 From: "priya garg gargp003=gmail.com" To: CCL Subject: CCL: Query about electrode potential Message-Id: <-52555-161209012849-10247-uhQ/2i1PnZfP2RtelKC9Vw[-]server.ccl.net> X-Original-From: priya garg Content-Type: multipart/alternative; boundary=001a1136e5a69ccc99054333dde3 Date: Thu, 8 Dec 2016 22:28:43 -0800 MIME-Version: 1.0 Sent to CCL by: priya garg [gargp003:gmail.com] --001a1136e5a69ccc99054333dde3 Content-Type: text/plain; charset=UTF-8 Dear friends, Please tell me if we can found electrode potential directly using computational chemistry or there is any way to find it using HOMO-LUMO gap. --001a1136e5a69ccc99054333dde3 Content-Type: text/html; charset=UTF-8

Dear friends,

Please tell me if we can found electrode potential directly using computational chemistry or there is any way to find it using HOMO-LUMO gap.

--001a1136e5a69ccc99054333dde3-- From owner-chemistry@ccl.net Fri Dec 9 08:03:00 2016 From: "tugba tugsuz tugba99-x-yahoo.com" To: CCL Subject: CCL: Query about electrode potential Message-Id: <-52556-161209044227-7007-uvQzj3GqZ5FEXaaNlnanjA ~~ server.ccl.net> X-Original-From: tugba tugsuz Content-Type: multipart/alternative; boundary="----=_Part_1038479_269030239.1481276540555" Date: Fri, 9 Dec 2016 09:42:20 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: tugba tugsuz [tugba99-.-yahoo.com] ------=_Part_1038479_269030239.1481276540555 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable HiYou can look my articles for computation electrode potentials.-Dft study = on the standard electrodepotentials of imidazole, tetrathiafulvalene, and t= etrathiafulvalene-imidazoleTugba Tugsuz, J. Phys. Chem. B, 2010,114, 51, p = 17092-17101.-ADFT Study on the Standard Electrode Potentials of 2-Substitut= ed Imidazoles=E2=80=9D Tugba Tugsuz, International Journal ofQuantum Chemis= try 2013, 113, 5, p 715-722. regardstugba=C2=A0 =C2=A0 Dr. Tugba Tugsuz Hacettepe University Department of Chemistry Theoretical Chemistry Division 06800 Beytepe Ankara, Turkey.Cell +90(532)705 2448 =20 On Friday, 9 December 2016, 11:37, priya garg gargp003=3Dgmail.com wrote: =20 Dear friends,Please tell me if we can found electrode potential directly u= sing computational chemistry or there is any way to find it using HOMO-LUMO= gap. =20 ------=_Part_1038479_269030239.1481276540555 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

You can look my a= rticles for computation electrode potentials.

-Dft st= udy on the standard electrode potentials of imidazole, tetrathiafulvalene, and tetrathiafulvalene-imidazo= le Tugba Tugsuz, J. Phys. Chem. B, 2010, 114, 51, p 17092-17101.

-A DFT Study on the Standard Electrode Potentials of 2-Substituted Imidazoles=E2= =80=9D Tugba Tugsuz, International Journal of Quantum Chemistry 2013, 113, 5, p 715-722.

regards

tugba

<= br>

Dr. Tugba Tugsuz
Hacettepe University Department of C= hemistry
Theoretical Chemistry Division

06800 Beytepe Ankara, Tu= rkey.

Cell +90(532)70= 5 2448

On Friday, 9 December 2016, 11:37, priya garg gargp003=3Dgmail.= com <owner-chemistry^_^ccl.net> wrote:

Dear friends,

Please= tell me if we can found electrode potential directly using computational c= hemistry or there is any way to find it using HOMO-LUMO gap.

------=_Part_1038479_269030239.1481276540555-- From owner-chemistry@ccl.net Fri Dec 9 17:45:00 2016 From: "Igors Mihailovs igorsm*cfi.lu.lv" To: CCL Subject: CCL: Query about electrode potential Message-Id: <-52557-161209173931-14413-qA9v7MuNM4xnCzcTXoRekQ_-_server.ccl.net> X-Original-From: Igors Mihailovs Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Sat, 10 Dec 2016 00:39:50 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm\a/cfi.lu.lv] Hello Priya, I suggest You to read the paper by S. J. Konezny, M.D. Doherty. O. R. Luca, et al., J. Phys. Chem. C 2012, 116, 6349-6356. And also an excellent 40-page review Marenich, A. V., Ho, J., Coote, M. L., Cramer, C.J., Truhlar, D. G. Phys. Chem. Chem. Phys. 2014, 16(29), 15068-15106. There it is explained that: 1) You must compute energy difference between the species of interest and its oxidized or reduced form, optimizing geometry for both; 2) You should also compute analogous energy difference for Your reference redox pair (e.g., Fc/Fc+). 3) You can also think about adding zero-point energy correction and thermal correction, but if You optimize with small basis set, there is no much difference. Regards, Igors Mihailovs ISSP UL On 09/12/16 08:28, priya garg gargp003=gmail.com wrote: > Dear friends, > Please tell me if we can found electrode potential directly using > computational chemistry or there is any way to find it using HOMO-LUMO > gap. From owner-chemistry@ccl.net Fri Dec 9 20:27:00 2016 From: "Tandon Swetanshu tandons!A!tcd.ie" To: CCL Subject: CCL: Query about electrode potential Message-Id: <-52558-161209202509-18593-iiLpZ8r0CjdRxh8jsZ+tTg..server.ccl.net> X-Original-From: Tandon Swetanshu Content-Type: multipart/alternative; boundary=94eb2c1253c06e0f74054343bdc0 Date: Sat, 10 Dec 2016 01:25:03 +0000 MIME-Version: 1.0 Sent to CCL by: Tandon Swetanshu [tandons[]tcd.ie] --94eb2c1253c06e0f74054343bdc0 Content-Type: text/plain; charset=UTF-8 Hi Priya, There is a reasonably good tutorial available online by Prof. Batista: http://ursula.chem.yale.edu/~batista/classes/tutorials/redoxpotentials.pdf This might help you get started. Regards, Swetanshu. On 9 December 2016 at 06:28, priya garg gargp003=gmail.com < owner-chemistry###ccl.net> wrote: > Dear friends, > Please tell me if we can found electrode potential directly using > computational chemistry or there is any way to find it using HOMO-LUMO gap. > --94eb2c1253c06e0f74054343bdc0 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Hi Priya,

There is a reasonabl= y good tutorial available online by Prof. Batista:
http://ur= sula.chem.yale.edu/~batista/classes/tutorials/redoxpotentials.pdf

This might help you get started.

Regards,
Swetanshu.

On 9 December 2016 at 06:28, priya garg gargp003=3Dgmail.com <owner-chemistry###ccl.net> wrot= e:

Dear friends,
Ple= ase tell me if we can found electrode potential directly using computationa= l chemistry or there is any way to find it using HOMO-LUMO gap.

--94eb2c1253c06e0f74054343bdc0--