Banchhanidhi Prusti

3 Questions 7 Answers 0 Followers

Questions related from Banchhanidhi Prusti

How can I calculate HOMO and LUMO energies from single crystal cif file without using Gaussian?

I am searching for software ( not Gaussian) to calculate HOMO and LUMO diagram along with energies by giving input as my crystal cif file. I tried it in Crystal Explorer and I could see the HOMO...

02 February 2020 5,869 3 View

How to grow a Schiff's base crystal?

What will be the combination of solvents helping my crystal growth. My compound is an imine and basically a salt type. It has Cl- as counter ion.

01 January 2020 7,045 8 View

How to fix thermal disorder in single crystal XRD?

I have recorded a single crystal XRD for N-pentylcarbazole-linked moiety. I have maintained -180 °C still I ended up with some disorder in alkyl chain. How can I fix this?

01 January 2020 987 2 View