Role of spin state on the geometry and nuclear quadrupole resonance parameters in hemin complex |
| |
Authors: | Behzadi Hadi van der Spoel David Esrafili Mehdi D Parsafar Gholam Abbas Hadipour Nasser L |
| |
Affiliation: | Department of Chemistry, Tarbiat Modares University, PO Box: 14115-175, Tehran, Iran. |
| |
Abstract: | Theoretical calculations of structural parameters, 57Fe, 14N and 17 O electric field gradient (EFG) tensors for full size-hemin group have been carried out using density functional theory. These calculations are intended to shed light on the difference between the geometry parameters, nuclear quadrupole coupling constants (QCC), and asymmetry parameters (eta Q) found in three spin states of hemin; doublet, quartet and sextet. The optimization results reveal a significant change for propionic groups and porphyrin plane in different spin states. It is found that all principal components of EFG tensor at the iron site are sensitive to electronic and geometry structures. A relationship between the EFG tensor at the 14N and 17 O sites and the spin state of hemin complex is also detected. |
| |
Keywords: | Hemin Density functional theory Electric field gradient tensor Nuclear quadrupole coupling constants Asymmetry parameter |
本文献已被 ScienceDirect PubMed 等数据库收录! |