From owner-chemistry@ccl.net Sat May 6 03:31:01 2023 From: "Marcel Swart marcel.swart(a)gmail.com" To: CCL Subject: CCL: hydrogen bond Message-Id: <-54915-230506032903-14621-RX9hCPcQcyvQd6rHwJRhqA:+:server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_E662393B-5B5A-4102-BD4D-6506E578497D" Date: Sat, 6 May 2023 09:28:42 +0200 Mime-Version: 1.0 (Mac OS X Mail 16.0 \(3731.500.231\)) Sent to CCL by: Marcel Swart [marcel.swart!A!gmail.com] --Apple-Mail=_E662393B-5B5A-4102-BD4D-6506E578497D Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 > On 5 May 2023, at 15:03, Partha Sengupta anapspsmo-.-gmail.com = wrote: >=20 > I am not interested with ChatGpt. I ask the question to be answered = > from a chemical point of view. I repeat the question again" Is there any = possibility between the hydrogen bond formation between pyrazine and = methyl amine". Of course there is the possibility. One has a H-bond donor (methyl amine), and a possible H-bond acceptor = (pyrazine). How strong it is I don=E2=80=99t know, probably not so strong. Indeed, GFN1-xTB gives 2.7 kcal/mol. > On 5 May 2023, at 19:43, Partha Sengupta anapspsmo{=3D}gmail.com = wrote: >=20 > Sir, are there any references? > Partha GFN1-xTB at Read the Docs: https://xtb-docs.readthedocs.io/en/latest/contents.html MS Marcel Swart ICREA Professor at University of Girona (UdG) Director of Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi, UdG Univ. Girona, Campus Montilivi (Ci=C3=A8ncies) c/ M.A. Capmany i Farn=C3=A9s, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart%gmail.com --Apple-Mail=_E662393B-5B5A-4102-BD4D-6506E578497D Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
On 5 May 2023, at 15:03, Partha Sengupta = anapspsmo-.-gmail.com <owner-chemistry%ccl.net> wrote:

I am not = interested with ChatGpt. I ask the question to be answered from a = chemical point of view. I repeat the question again" Is there any = possibility between the hydrogen bond formation between pyrazine and = methyl amine".

Of course there is the = possibility.
One has a = H-bond donor (methyl amine), and a possible H-bond acceptor = (pyrazine).
How strong = it is I don=E2=80=99t know, probably not so strong.

Indeed, GFN1-xTB gives 2.7 kcal/mol.

On 5 May 2023, at 19:43, Partha = Sengupta anapspsmo{=3D}gmail.com <owner-chemistry%ccl.net> = wrote:

Sir, are there any = references?
Partha

GFN1-xTB at Read the = Docs:


MS

Marcel Swart
ICREA = Professor at University of Girona (UdG)
Director of Institut de = Qu=C3=ADmica Computacional i Cat=C3=A0lisi, UdG

Univ. = Girona, Campus Montilivi (Ci=C3=A8ncies)
c/ M.A. Capmany i Farn=C3=A9s,= 69
17003 Girona, = Spain

www.marcelswart.eu
marcel.swart%gmail.com



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