Ontology highlight
ABSTRACT:
SUBMITTER: Chopra N
PROVIDER: S-EPMC6644459 | biostudies-literature | 2018 Oct
REPOSITORIES: biostudies-literature
ACS omega 20181005 10
In the present study, the hydrogen-bonded complexes of azole with water and hydrogen peroxide are systematically investigated by second-order Møller-Plesset perturbation theory and density functional theory with dispersion function calculations. This study suggests that the ability of pyrrolic nitrogen (NH) atom to function as hydrogen-bond donor increases with the introduction of nitrogen atoms in the ring, whereas the ability of pyridinic nitrogen (N) atom to act as hydrogen-bond acceptor redu ...[more]