Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes

The role of molecular properties of mononitrofluoranthenes to their mutagenic activity: Insight from ab initio and DFT calculations

“…35 Different mutagenic behaviour, biodegradation rates, and toxicity of a series of substituted PAHs was elucidated based on molecular properties of a substrate that influence intermolecular interactions and its binding affinity to an enzyme. [36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52] The static electronic dipole polarizabilities of nitrofluoranthenes are presented in Table I. The introduction of the nitro group increases the <α> value of fluoranthene by 9-12 % ( Table I).…”

Persistent organic pollutants (POPs) in sediments from river and artificial lakes in Serbia

“…their biodegradation rates (Ostojić and Đorđević 2012;Ostojić et al, 2015) and mutagenicity of 1-nitro-6-azabenzo[a]pyrene N-oxide (1-N-6-ABPO) and 3-nitro-6-azabenzo[a]pyrene N-oxide (3-N-6-ABPO) (Ostojić and Đorđević, 2015a) and Nitro derivatives of azaphenanthrenes (Ostojić and Đorđević, 2015b).…”

Theoretical insight into the enhanced CH 4 desorption via H 2 O adsorption on different rank coal surfaces

“…To investigate the nature of the interaction between gas and coal, we calculated the molecular electrostatic potential (MEP) of the system with adsorbed gas. MEP enables one to visualize the variably charged regions of a molecule, and allows us to eluci- date the adsorption mechanism [54,55] . The blue region is characterized by plenty of electron, while the red area represents a relative lack of electron.…”