Brajendra Singh Kusmariya

9 Questions 6 Answers 0 Followers

Questions related from Brajendra Singh Kusmariya

What are the alpha orbitals and beta orbitals and their importance in DFT calculations?

I used gaussion03 software for DFT calculations of Schiff base metal complexes of cobalt nickel and copper. Sometimes I got alpha and beta orbitals both and show spin densities for particular...

28 April 2016 3,392 6 View

How does the DMF affects the electronic absorptions for any metal complexes especially Schiff base metal complxes when we used as a solvent?

We carried out the electronic absorption measurements in DMF and we get a number of small sharp edges in both ligand as well as its complexes with Co Ni Cu Zn in the range of 200-260 nm. What it...

08 April 2016 4,722 7 View

How can I calculate CHELPG charges using Breneman and Wiberg method for my schiff base metal complexes involving 3d metal ions?

how can I calculate can gaussian03 able to calculate these charges

14 January 2016 8,774 2 View

What is the difference between b3lyp and b3pw91 in DFT?

in which conditions b3pw91 is applied, can we used b3pw91/lanl2dz for optimization of schiff base 3d-matal complexes

16 October 2015 4,904 5 View

How can I calculate the emission spectra and molecular geometry in excited state of organic and coordination complexes with the help of Gaussian03?

which command is given to calculate excited state energy and emission spectra.

24 August 2015 7,575 4 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using GuassView software?

There is no option available for drawing the coordinating bond in GaussView.

28 October 2014 8,065 4 View

Microwave technique take lesser time and better yield but conventional method is still prefered by researchers why?

Actually most of the research articles are seen in which conventional method described, it means people generally choose this one while it takes more time

02 April 2013 6,148 3 View

How can i know newly synthesized compounds are crystalline or amorphous

Especially for metal complexes

16 October 2012 3,777 19 View

I am not getting a single crystal but very thin cage like structure are grown in the sidewall of schiff base metal complexes

I tried slow evaporation method using two solvent system chloroform,acetone,methylene di chloride/pet ether, methanol/hexane etc. In some systems fungal type structure in place of single crystal...

11 October 2012 1,352 0 View