Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study

Abstract

The effect of distal histidine on ligation of NO to ferrous and ferric-heme, has been investigated with the high-level density functional theoretical (DFT) method.

Photophysical properties of Pt(ii) complexes based on the benzoquinoline (bzq) ligand with OLED implication: a theoretical study

“…In this study, the density functional theory (DFT) and the timedependent density functional theory (TD-DFT) based on the B3LYP functional [29][30][31] were employed to determine the ground and excited state properties, respectively. This methodology has been widely used 10,11,[32][33][34][35] in studying the different aspects of organic and inorganic systems such as electronic structures, [36][37][38] excited-state properties, [39][40][41] and also OLED devices. [42][43][44][45][46] Thus, the ground and excited states of selected systems were optimized, and the required photophysical parameters were determined.…”