The structure, electronic properties, and chemical reactivity of pyrene and its three monochlorinated derivatives have been theoretically studied by using densi
It is experimentally well established that the phenolic systems such as phenol and diphenols undergo strong hydrogen bonding interaction with water molecule. Bu
We have investigated the stability, geometrical structure, electronic properties and vibrational spectra of different isomers of hydroxylate (5, 0) zigzag carbo