From owner-chemistry@ccl.net Mon Dec 21 16:53:00 2020 From: "Pierre Archirel pierre.archirel ~~ universite-paris-saclay.fr" To: CCL Subject: CCL: Complexation energy in a solvent. Message-Id: <-54242-201221163950-19820-76FYkF3zUhGBDyEgFDRH2w*_*server.ccl.net> X-Original-From: Pierre Archirel Content-Type: multipart/alternative; boundary="------------61A16F3BF18F2A73CA444DB8" Date: Mon, 21 Dec 2020 22:39:43 +0100 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel _ universite-paris-saclay.fr] This is a multi-part message in MIME format. --------------61A16F3BF18F2A73CA444DB8 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear colleague, In the case of non isomolecular reactions, like A+B -> AB, the PCM method (with continuous solvent) is very problematic, due to a poor balance in the translation and rotation entropies. One empirical way is to use the Wertz formula, which is often very efficient. I use it often with success, see for example: dx.doi.org/10.1021/jp2071524 P. Archirel et al. J. Phys. Chem. B 2012, 116, 1467−1481 and more recently: https://dx.doi.org/10.1021/acs.jpca.0c08038 J. Phys. Chem. A XXXX, XXX, XXX−XXX (you also may contact me directly if you need) Best wishes, Pierre Archirel, ICP universite Paris-Saclay, pierre.archirel:::universite-paris-saclay.fr > Hello, > > I am trying to calculate the binding energy of a complex, A---B, in a > continuous solvent, but am not sure how I can do that. I tried the > energy difference E(A---B) - E(A) - E(B), each species in a solvent > cavity, but the result is very high. > Can anyone give me a hit, please? > > Best regards, > > Sergio > > Sergio Emanuel Galembeck > Computational Quantum Chemistry Laboratory > Departamento de Química - FFCLRP-USP > Av. Bandeirantes, 3900 > 14040-901 - Ribeirao Preto-SP > Brasil > > phone: +55(16)33153765 > segalemb=-=usp.br -- ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel*o*universite-paris-saclay.fr ______________________________________________________________ --------------61A16F3BF18F2A73CA444DB8 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

 Dear colleague,
In the case of non isomolecular reactions, like A+B -> AB,
the PCM method (with continuous solvent) is very problematic,
due to a poor balance in the translation and rotation entropies.
One empirical way is to use the Wertz formula, which is often
very efficient.
I use it often with success, see for example:
dx.doi.org/10.1021/jp2071524
P. Archirel et al.
J. Phys. Chem. B 2012, 116, 1467−1481

and more recently:
https://dx.doi.org/10.1021/acs.jpca.0c08038
J. Phys. Chem. A XXXX, XXX, XXX−XXX

(you also may contact me directly if you need)
Best wishes,
Pierre Archirel,
 ICP universite Paris-Saclay, pierre.archirel:::universite-paris-saclay.fr


Hello,

I am trying to calculate the binding energy of a complex, A---B, in a 
continuous solvent, but am not sure how I can do that. I tried the
energy difference E(A---B) - E(A) - E(B), each species in a solvent
cavity, but the result is very high.
Can anyone give me a hit, please?

Best regards,

Sergio

Sergio Emanuel Galembeck
Computational Quantum Chemistry Laboratory
Departamento de Química - FFCLRP-USP
Av. Bandeirantes, 3900
14040-901 - Ribeirao Preto-SP
Brasil

phone: +55(16)33153765


-- 

______________________________________________________________

 Pierre Archirel
 Groupe Théosim: Théorie et Simulation
 Laboratoire de Chimie Physique      Tel: 01 69 15 63 86
 Bât 349                             Fax: 01 69 15 61 88
 91405 Orsay Cédex
 France            pierre.archirel*o*universite-paris-saclay.fr
______________________________________________________________
--------------61A16F3BF18F2A73CA444DB8--