This paper is proposed to understand the interaction of porphyrin layers with diatomic molecules interacting at their interior regions by applying ab initio and density functional theory （DFT） methods. We have used ...This paper is proposed to understand the interaction of porphyrin layers with diatomic molecules interacting at their interior regions by applying ab initio and density functional theory （DFT） methods. We have used NO, GO, and O2 diatomic molecules to interact with the porphyrin layers. The most common Fe-centered metalloporphyrin structure with tetra-pyrrlic rings having N4 core is chosen for the study. The optimization of Porphyrin-Porphyrin （PI-PII） and Porphyrin-Diatomic molecule-Porphyrin （P1-AB-P11） （AB = NO, CO, and 02） complexes are performed using HF method. In order to understand the planarity and appropriate stacking size of porphyrins and also to infer the separation of diatomic molecules between porphyrin layers the behavior of PI-AB-PH complexes （where AB = NO, CO, and 02） are analyzed using structural properties and molecular electrostatic potentials （MEP）. The MEPs are caiculated using hybrid exchange correlation functional B3PW91 of DFT Mong with 6-31＋G basis set for the PI-PH and PI-AB-Pzz complexes obtained from HF method.展开更多
基金the Science and Engineering Research Board (SERB), India for awarding the fast track project (Project No: SB/FTP/PS-096/2013)
文摘This paper is proposed to understand the interaction of porphyrin layers with diatomic molecules interacting at their interior regions by applying ab initio and density functional theory （DFT） methods. We have used NO, GO, and O2 diatomic molecules to interact with the porphyrin layers. The most common Fe-centered metalloporphyrin structure with tetra-pyrrlic rings having N4 core is chosen for the study. The optimization of Porphyrin-Porphyrin （PI-PII） and Porphyrin-Diatomic molecule-Porphyrin （P1-AB-P11） （AB = NO, CO, and 02） complexes are performed using HF method. In order to understand the planarity and appropriate stacking size of porphyrins and also to infer the separation of diatomic molecules between porphyrin layers the behavior of PI-AB-PH complexes （where AB = NO, CO, and 02） are analyzed using structural properties and molecular electrostatic potentials （MEP）. The MEPs are caiculated using hybrid exchange correlation functional B3PW91 of DFT Mong with 6-31＋G basis set for the PI-PH and PI-AB-Pzz complexes obtained from HF method.
