%0 Journal Article %T Computational Analysis of a Series of Chlorinated Chalcone Derivatives %A Bradley O. Ashburn %J Computational Chemistry %P 106-120 %@ 2332-5984 %D 2019 %I Scientific Research Publishing %R 10.4236/cc.2019.74008 %X A systematic conceptual density functional theory (DFT) analysis was performed on a series of chlorinated chalcones to study the effect of electron distribution on antimicrobial activity. In our previous work, a series of 16 chlorinated chalcones were synthesized to determine the antimicrobial effects of varying the location of the halogen substituent on each aromatic ring of the chalcone. Herein is reported a DFT investigation of those 16 chalcones and a comparison of quantum chemical properties to their antimicrobial activity. DFT global chemical reactivity descriptors (chemical hardness/softness, chemical potential/electronegativity, and electrophilicity) and local reactivity descriptors (Fukui functions and dual descriptor) were calculated for all compounds using Spartanбп18 software. All calculations were carried out at the B3LYP/6-31G* level of theory. Reactivity analysis of the Fukui dual descriptor calculations reveals sites of nucleophilic and electrophilic attack. These <i>in-silico</i> results provide a foundation for further synthetic optimization of the chalcone skeleton to serve as novel antimicrobial agents. %K Density Functional Theory %K Computational Analysis %K < %K i> %K In-Silico< %K /i> %K Chalcone %U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=95755