In this research, substituent effect on the stability and electronic properties of naphthalene and azulene studied. Hydrogen atoms of the studied molecules were replaced with methyl, fluoride and chloride substituents. Calculations were done at the M062X/6-311G(d,p) level of theory. Bicyclobutane mechanism was considered for the rearrangement of azulene to naphthalene and substituent effect on the activation energy values were illustrated with the density functional calculations. Harmonic oscillator model of aromaticity (HOMA) parameters were used to illustration of aromoaticity in the studied molecules. Also, frontier orbital analysis in the azulenes and naphthalenes were reported. پرونده مقاله

In our previous work, some trifluoromethylated ketenimines and 1-aza butadienes derivatives from N-H heterocyclic compounds were synthesized, and their characteristics were confirmed by their spectroscopic data as introduced. In this research, the antifungal and antibacterial effects of newly synthesized compounds were evaluated. The antibacterial activity of compounds was studied against Staphylococcus aureus ATCC25923, Escherichia coli ATCC25922, and Pseudomonas aeruginosa ATCC9027. Furthermore, their antifungal activity was monitored against Candida albicans ATCC10231. Disk Diffusion Agar test and minimum inhibitory concentration (MIC) methods were used as per the National Committee for Clinical Laboratory Standards (NCCLS) recommendations. The results showed that the ketenimines derivatives from 2-pyridinone and 4- quinazolinone have considerable antibacterial activity against Staphylococcus aureus and Escherichia coli standard strains. Trifluoromethylated ketenimines and 1-aza butadiene derivatives have no antibacterial effect on P. aeruginosa strain. Moreover, the trimethylated ketenimines and 1-aza butadienes derivated from 4-quinazolinone showed acceptable antifungal activity against Candida albicans. پرونده مقاله