Ghosh Abhik
Department of Chemistry, University of Tromsø, Norway.
Acc Chem Res. 2005 Dec;38(12):943-54. doi: 10.1021/ar050121+.
DFT calculations in our laboratory and elsewhere have elucidated fundamental aspects of the structure and bonding of a variety of metalloporphyrin-diatomic complexes, including the biologically important heme CO, NO, and O(2) complexes. We have also studied some more exotic species such as metalloporphyrin-dinitrosyl, -dialkyl, and -diaryl complexes. In the course of this research, we discovered a number of unexpected similarities (isolobal analogies) between the bonding in metalloporphyrin-NO and organometallic compounds. Equally important, DFT calculations have played a significant role in advancing our understanding of selective diatomic ligand binding by heme proteins.
我们实验室及其他地方的密度泛函理论（DFT）计算阐明了多种金属卟啉 - 双原子配合物的结构和键合的基本方面，包括具有生物学重要性的血红素 - 一氧化碳、一氧化氮和氧气配合物。我们还研究了一些更奇特的物种，如金属卟啉 - 二亚硝基、 - 二烷基和 - 二芳基配合物。在这项研究过程中，我们发现金属卟啉 - 一氧化氮配合物的键合与有机金属化合物之间存在许多意想不到的相似之处（等瓣类似）。同样重要的是，DFT计算在推进我们对血红素蛋白选择性双原子配体结合的理解方面发挥了重要作用。
