Hi
I am Dhanya P K, a research scholar from India.
I want to study the sensing behavior of naphtyridine derivatives with sulphate ion.
How to calculate interaction energy from Gaussian output log file??
how can we predict sensing behavior using interaction energy??
Is there any keyword should be given for calculation of interaction energy using DFT in Gaussian?
Dear Dhanya P K ,
Did you mean the DeltaG for the reaction between naphtyridine derivatives with sulphate ion?
If your answer is yes, you can optimize both molecules separately (A + B) and optimize them together where the sulphate ion interacts with the naphtyridine derivative (AB). Then take the difference in G values between AB - (A+B).
If you mean the interaction energy as the energy due to only interaction between A and B (if you want to exclude the energy component due to the distortion of two molecules), please check the Activation Strain Model analysis (link is given below).
Link: https://pubs.rsc.org/en/content/articlelanding/2010/ob/b926828f
I do not know how to predict the sensing behavior.
I hope this help.
--
Best Regards
Vipin
Hi sir,
Do you have any idea about TPA ( two photon absorption )
I want to study how non linear optical property studies are related to TPA.
How TPA calculated using DFT study in Gaussian ?
If you have any knowledge about TPA, please share with me
Thank you in advance
- Badges
- Science topic
- Similar topics
- Filing