• Sudha Jain
• Ruchi Verma
• Reetu Sangwan
• Mohmmad Faheem Khan
• Monika Saini Ashok Kumar

Clerodanes constitute an important class of natural products which exist in a various parts of terrestrial plants as well as marine sources. In present study, the isolation and purification of clerodin (CLD) from Clerodendrum infortunatum (family Verbenaceae), synthesis of deacetyclerodin (DCLD) derivative from clerodin (CLD) and a comparative analysis of CLD and DCLD has been performed using density functional theory (DFT) with B3LYP method and 6-311G (d, p) as the basis set. The optimized structures of both, natural compound and deacetyl derivative have been obtained. The vibrational spectroscopic analysis has been carried out and complete assignments to all possible modes have been offered. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and molecular electrostatic potential (MESP) surfaces are analyzed to discuss the chemical reactivity patterns in the compounds. A number of reactivity parameters have also been calculated to further explain their chemical reactivity. The thermodymanic and nonlinear optical (NLO) parameters have also been calculated and discussed. For the theoretical detection and characterization of intramolocular hydrogen bonding within these compounds, QTAIM calculations have been done using AIMALL Program.

Natural product chemistry, Theoretical chemistry, Organic chemistry

"Isolation of Clerodin from Clerodendrum infortunatum with Theoretical Studies (aim and DFT) of Clerodin (CLD) and Deacetylclerodin (DCLD)", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.156-176, June 2019, Available :http://www.jetir.org/papers/JETIR1906I51.pdf

"Isolation of Clerodin from Clerodendrum infortunatum with Theoretical Studies (aim and DFT) of Clerodin (CLD) and Deacetylclerodin (DCLD)", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp156-176, June 2019, Available at : http://www.jetir.org/papers/JETIR1906I51.pdf