From owner-chemistry@ccl.net Thu Nov 14 16:57:00 2019 From: "David Shobe shobedavid],[gmail.com" To: CCL Subject: CCL:G: ph in computation Message-Id: <-53875-191114165548-19262-WYXd0PHle5xilLBvxRHofA~!~server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000eae0cd0597558a53" Date: Thu, 14 Nov 2019 15:55:31 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid!A!gmail.com] --000000000000eae0cd0597558a53 Content-Type: text/plain; charset="UTF-8" It's my understanding that at the atomic level there is only a protonated form and an unprotonated form, with the pH only affecting the ratio of these forms in the solution. Try to look for a computational method that accurately reproduces pKa values. On Sun, Sep 29, 2019, 10:40 AM Partha Sengupta anapspsmo,,gmail.com < owner-chemistry[a]ccl.net> wrote: > Respected Sir, > I want to study the DFT study for theronine in different ph condition. How > can I achieve this in Gaussian 09 w software? > > Yours sincerely, > PSSengupta > > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > --000000000000eae0cd0597558a53 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
It's my understanding that at the atomic level there = is only a protonated form and an unprotonated form, with the pH only affect= ing the ratio of these forms in the solution. Try to look for a computation= al method that accurately reproduces pKa values.


On Sun, Sep 29, 2019, 10:40 AM Partha Sengupta anapspsmo,,gmail.com <o= wner-chemistry[a]ccl.net> wrote:
Respected=C2=A0 Sir,
I want to study the DFT study = for theronine in different ph condition. How can I achieve this in Gaussian= 09 w software?

Yours sincerely,
PSSengu= pta

--
Dr. Partha Sarathi Sengupta
Asso= ciate Professor
Vivekananda Mahavidyalaya, Burdwan
<= /div>
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