Synthesis, characterization and density functional theory investigations of the N,N-diacylaniline derivatives

Abstract

Different N,N-diacylaniline derivatives such as N-acetyl-N-(2have been synthesized and characterized by FTIR and NMR techniques. The ground state geometries have been optimized by using density functional theory (DFT) at B3LYP/6-31G* level. The frequencies have been computed at the same level of theory. To shed light on the rotational barrier, the electron correlation has been taken into account. The steric effect of o-substituents twists the aromatic ring out of planarity with the imide moieties, creating an axis of chirality. The introduction of different substituents on the benzene ring causes some changes in the ring C-C bond distances. The observed vibrational assignments and analysis of DAA (2f) have been discussed in terms of fundamental bands.ª 2013 Production and hosting by Elsevier B.V. on behalf of King Saud University.

Radical scavenging activity of some natural tropolones by density functional theory

“…(1) and (2) represent the H-atom transfer and one-electron transfer mechanisms, respectively. All calculations were performed by using density functional theory (DFT) [16][17][18] in Gaussian 09 software [19]. Previously, it has been shown that B3LYP is a good and rational functional [20][21][22][23][24][25].…”

Electronic, Optical and Vibrational analysis of Nitrobenzene Adsorbed on Silver Cluster

“…The effect of different substituents has been analyzed with the aid of these techniques [6]. In the current work, adsorption behavior of nitrobenzene on silver cluster is investigated using DFT approach.…”