Solvents effects: Density Functional Theory studies of Trans-Cinnamaldehyde


In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, chemical potential and electrophilicity index of the trans-cinnamaldehyde as one of the active ingredients of cinnamon in the gas phase and in ethanol, acetone and dichloromethane solvents were calculated. Density Functional Theory calculations were performed by the B3LYP method with 6-311G+(d,p) and DGDZVP basis sets on the compounds. According to the calculations, HOMO–LUMO energy gap and hardness in the gas phase was the largest and in ethanol was the smallest, polarizability, softness, dipole moment, electrophilicity had the largest amount in ethanol and the smallest in the gas phase, chemical potential of compound in dichloromethane was the greatest and in the gas was the lowest.