Structure-Stability and Energy Storage Capacity of Para Acetyl-Dichloro Chalcone and Chromen Isomers: A Density Functional Theory Investigation

The present study investigates stability and energy storage capacity of E and Z isomers of chalcone 3-(x,y-dichlorophenyl)-1-(4-COCH3-phenyl)prop-2-en-1-one, with x and y denoting positions of chlorine atoms. The considered values of (x,y) are (2,3), (2,4), (2,5), (2,6), (3,4), and (3,5). The investigation also includes 4-(i,j-dichloro-8aH-chromen-2-yl)acetyl—where (i,j) take values of (5,6), (5,7), (5,8), (5,8a), (6,7), and (6,8). Computations are performed using density functional theory in conjunction with the functional B3LYP and the basis set 6-311G (d,p) with and without dispersion correction. Results showed that the stability sequence of the studied isomers is E isomers Z isomers chromen isomers. Concerning the E and Z isomers, the most stable isomer is E (3,5). Results revealed that E (3,5) favors s-cis conformation over s-trans. Among chromen isomers, (5,8a) chromen is the most stable. The compounds investigated here have the highest energy storage capacity (0.41 MJ/kg) when the (6,7) chromen isomer converts to the E (3,4) chalcone isomer, which indicates they may be applied in solar thermal batteries.