First principle study of (E)-11-(aminomethylene)-8,9,10,11-tetrahydropyrido[2′,3′:4,5]pyrimido[1,2-a]azepin-5(7H)-one – DFT approach - Journal of Scientific Research and Advances [ISSN: 2395-0226]

First principle study of (E)-11-(aminomethylene)-8,9,10,11-tetrahydropyrido[2′,3′:4,5]pyrimido[1,2-a]azepin-5(7H)-one – DFT approach

2/20/2018

Sandeep Yadav, Department of Physics, University of Lucknow, Lucknow, E-mail: sandeepphy06@gmail.com

Sarvesh K. Pandey

2/21/2018 02:29:52 am

Dear Sandeep,
The work done looks good.
As you mentioned that these derivatives are of theoretical as well as practical interest, having multiple reactivity and with several prospective biologically active compounds among the synthesized derivatives, I would like to suggest you that you should also perform the TD-DFT analysis to take a look into their transition behavior which is very important for such kind of species.

Sandeep

2/21/2018 09:44:17 pm

Sir Sarvesh
thank you for your visit on my presentation.
First I studied theoretical outcomes this molecule and get some resemblance for theoretical and practical study.
it is great that you suggested me for TD-DFT analysis, my further work on this molecule will continue to the TD-DFT analysis.
Sir you are welcome for further suggestions.

Abhishek Kumar

2/21/2018 03:06:37 am

Dear Sandeep,
You have mentioned different basis set in different section. Which one is the right one ?

Sandeep

2/21/2018 09:32:57 pm

Sir Abhisekh
first extremely sorry for this typing mistake
the right basis set I used for this computational study is DFT/B3LYP/6311++G(d,p)
Thank you

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First principle study of (E)-11-(amino­methyl­ene)-8,9,10,11-tetra­hydro­pyrido[2′,3′:4,5]pyrimido[1,2-a]azepin-5(7H)-one – DFT approach

First principle study of (E)-11-(aminomethylene)-8,9,10,11-tetrahydropyrido[2′,3′:4,5]pyrimido[1,2-a]azepin-5(7H)-one – DFT approach