rajeev chand Nishad

10 Questions 6 Answers 0 Followers

Questions related from rajeev chand Nishad

How to compare the energy of two compounds which is having different number of Atom counts but having same type of atoms by DFT or in Gaussian?

Dear Researchers, I have synthesized two different compounds which is having a different number of atoms count, but similar type of atoms (i.e C, H, N, Ag). One structure is tetranuclear in...

18 March 2021 8,234 7 View

Chloride to bromide exchange during crystallization?

Dear All I have an Iridium metal complex, which is having two bromide ion attached to the iridium centre, I am doing crystallization of compound in Chloroform, but during the crystallization...

23 February 2021 8,126 1 View

How to know which Metal center is more electron Rich in Organometallic complexes by DFT?

Dear Readers, Suppose I have two transition metal complexes coordinated with some organic ligand, and I want to find out which metal centre is more electron-rich in the complexes, then what type...

28 July 2020 2,875 3 View

How to show integration and peak values in stacked spectra in MestReNova?

Hello experts, I am using MestReNova software for NMR data processing and plotting, but I am unable to find out an option by which I can show the integration and peak values in the stacked...

28 May 2020 6,779 3 View

What is the Physical meaning of wiberg bond Indices?

I am trying to understand the physical meaning of Wiberg bond indices, how does the value of WBI explain the interaction between any atoms? For example, I have two Ag atoms in one of my structure...

25 April 2020 2,357 4 View

Synthesis of Sodium cyclopentadiene?

Hello everyone I am trying to make sodium Cp, For this purpose i heated the Dicyclopentadiene, at 200 degree celcius, and collected it by applying bit of vacuum, after that i reacted the...

24 April 2019 9,725 0 View

How to resolve fchk conversion warning message?

Dear All I am converting chk to Fchk but i am getting a warning message like this Warning: fchk array MicOpt element 1 has value 4622945017495814144 set to -1. Warning: fchk array...

19 December 2018 573 2 View

Density Function Theory, How to decide Theory Level in Gaussian?

Dear All, I am beginner in Gaussian, I want to know how we can decide level of Theory in DFT calculation? Like when we can use B3LYP and MO6 or MO6-L, or for what type of calculation MP2 and MP4...

23 August 2018 5,924 7 View

Percentage Conversion and yield conversion by GC MASS ?

Dear all I am doing some organic transformation reaction and i want to know that how we can calculate by % conversion or yield of our product with reference to starting material, either by using...

26 June 2018 1,379 4 View

How to do workup after doing bromination with NBS?

I want to do bromination of benzimidazole by NBS kindly suggest me workup process to remove succinimide after complition of reaction?

25 February 2017 9,798 7 View