Banchhanidhi Prusti

7 Questions 23 Answers 0 Followers

Questions related from Banchhanidhi Prusti

Carboxylation of methoxy benzene?

Hi, can anybody suggest me a single step ortho carboxylation of methoxybenzene derivatives. What are the best sets of reagents

08 June 2020 1,160 8 View

How can I get the optimized structure under a certain pressure? Is it possible through Gaussian?

Hi, I have a single crystal .cif file and I want to see the electronic distributions under 1GPa pressure and the corresponding structure. How can I get the optimized structure? Can Gaussian be...

23 April 2020 7,916 3 View

Is there any method for the calculation of dipole moment from single crystal .cif file?

Can anybody suggest a method for the calculation of dipole moment from a single crystal data?

06 April 2020 10,015 5 View

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...

21 February 2020 1,110 4 View

How can I get simulated powder XRD pattern from a single crystal cif file?

I have cif file for a single crystal, how can I generate simulated PXRD pattern and I need as .txt file. What free softwares are there? Please suggest me asap.

10 February 2020 1,603 5 View

What is Flack parameter in single crystal XRD?

What kind of crystal shows flack parameter? How can i fix this while solving a single crystal XRD?

20 January 2020 1,457 5 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.

14 January 2020 2,394 8 View