Pi-Pi interaction isn’t covalent or LJ interaction and just like in an electrostatic interaction where a region of negative charge interacts with a positive charge, the electron-rich π system can interact with a metal (cationic or neutral), an anion, another molecule and even another π system.
I don’t know that can the class 2 potential, such as COMPASS, be used to consider this interaction?
Regards,
Hamed
Pi-Pi interaction isn't covalent or LJ interaction and just like in an
electrostatic interaction where a region of negative charge interacts with a
positive charge, the electron-rich π system can interact with a metal
(cationic or neutral), an anion, another molecule and even another π system.
huh?
as far as i learned, pi-pi is attractive interaction from
stacking two delocalized pi-electron system (like
benzene rings, DNA bases) on top of each other,
or stick those rings on carbon nanotubes or
graphene sheets.
where do you have the second pi-system that makes
it pi-pi in cations, anions or metal atoms?
I don't know that can the class 2 potential, such as COMPASS, be used to
consider this interaction?
pi-pi stacking on benzene-like constructs is usually
well contained within the LJ parameters of classical
force fields. complexating interactions with metal
ions/atoms typically require quantum chemistry
treatment, since they inherently require charge
redistribution/polarization.
axel.
Thank you Axel,
Sorry, I meant pi interaction there.
I recently saw article about pi-pi interaction implementation in MD:
“Implementation of pi-pi interactions in molecular dynamics simulation”, by: Yuki H, Tanaka Y, Hata M, Ishikawa H, Neya S, Hoshino T.
And they are considered the pi-pi interaction by special function.
Do you say in system of polymer( with benzene group) and CNT, I don’t need specify function to consider pi-pi interaction between benzene and CNT?
Regards,
hamed
Thank you Axel,
Sorry, I meant pi interaction there.
I recently saw article about pi-pi interaction implementation in MD:
"Implementation of pi-pi interactions in molecular dynamics simulation", by:
Yuki H, Tanaka Y, Hata M, Ishikawa H, Neya S, Hoshino T.
And they are considered the pi-pi interaction by special function.
Do you say in system of polymer( with benzene group) and CNT, I don't need
specify function to consider pi-pi interaction between benzene and CNT?
that depends - like with all computer simulations - on the level of
detail and accuracy that you want to get from your simulations and how
well the specific interaction is represented by the model that you
use.
to get those interactions dead accurate, you probably would need to do
very high-level quantum chemistry calculations, since there is a high
degree of electron correlation effects governing the pi-pi
interactions. but there are also a lot of successful studies using a
conventional classical bio force field, but they were looking at
problems, where the differences in (free) energies were fairly large.
there is not general answer to this kind of question.
axel
Thank you for your respond.
Hamed