From owner-chemistry@ccl.net Wed Dec 13 14:42:00 2023 From: "Belma Nallbani belmagjergjizi!^!gmail.com" To: CCL Subject: CCL:G: Transition State Not Optimized for Neutral Nucleophilic Attacks Message-Id: <-55060-231213102127-15614-DwZQaq5Y+6ajVz7UfU567g ~~ server.ccl.net> X-Original-From: "Belma Nallbani" Date: Wed, 13 Dec 2023 10:21:20 -0500 Sent to CCL by: "Belma Nallbani" [belmagjergjizi\a/gmail.com] Dear All, I am trying to optimize a transition state geometry for amine catalyzed thiolate formation. I have already optimized the transition state geometry of Hydrogen transfer from methanethiol to anionic species. Thus, if an anionic nucleophile attacks, TS can be optimized for proton transfer, but if a neutral nucleophile attacks, I could not optimize the TS geometry. I have done my calculations with Gaussian 16 B.01, M06-2X/6-31+G(d) level of theory. Thank you in advance for your responses. Sincerely, Belma From owner-chemistry@ccl.net Wed Dec 13 17:21:00 2023 From: "David Shobe shobedavid^gmail.com" To: CCL Subject: CCL:G: Transition State Not Optimized for Neutral Nucleophilic Attacks Message-Id: <-55061-231213171938-5073-SlGYGGzN40/oWCtOOtG77g~!~server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="00000000000090d6af060c6b8fc9" Date: Wed, 13 Dec 2023 16:19:17 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid!=!gmail.com] --00000000000090d6af060c6b8fc9 Content-Type: text/plain; charset="UTF-8" Like CH3SH + NH3 --> CH3S- + NH4+? There might not be a transition state in the gas phase. After all, you are taking a neutral system and trying to separate charges. Solvation helps that kind of reaction proceed. On Wed, Dec 13, 2023, 2:56 PM Belma Nallbani belmagjergjizi!^!gmail.com < owner-chemistry * ccl.net> wrote: > > Sent to CCL by: "Belma Nallbani" [belmagjergjizi\a/gmail.com] > Dear All, > > I am trying to optimize a transition state geometry for amine catalyzed > thiolate formation. I have already optimized the transition state geometry > of > Hydrogen transfer from methanethiol to anionic species. Thus, if an > anionic > nucleophile attacks, TS can be optimized for proton transfer, but if a > neutral > nucleophile attacks, I could not optimize the TS geometry. I have done my > calculations with Gaussian 16 B.01, M06-2X/6-31+G(d) level of theory. > Thank you in advance for your responses. > > Sincerely, > Belma> > > --00000000000090d6af060c6b8fc9 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Like CH3SH + NH3 --> CH3S- + NH= 4+?

There might not be a transition state = in the gas phase. After all, you are taking a neutral system and trying to = separate charges. Solvation helps that kind of reaction proceed.

On Wed, Dec 1= 3, 2023, 2:56 PM Belma Nallbani belmagjergjizi!^!gmail.com <owner-chemi= stry * ccl.net> wrote:

Sent to CCL by: "Belma=C2=A0 Nallbani" [belmagjergjizi\a/gmail= .com]
Dear All,

I am trying to optimize a transition state geometry for amine catalyzed thiolate formation. I have already optimized the transition state geometry = of
Hydrogen transfer from methanethiol to anionic species. Thus, if an anionic=
nucleophile attacks, TS can be optimized for proton transfer, but if a neut= ral
nucleophile attacks, I could not optimize the TS geometry. I have done my <= br> calculations with Gaussian 16 B.01, M06-2X/6-31+G(d) level of theory.
Thank you in advance for your responses.

Sincerely,
Belma



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