Departament de Química, Universitat de les Illes Balears, Ctra. de Valldemossa km 7.5, 07122, Palma de Mallorca (Baleares), Spain.
Chemistry. 2022 Sep 6;28(50):e202201660. doi: 10.1002/chem.202201660. Epub 2022 Jul 13.
In this study we propose to coin the term Wolfium bond (WfB) to refer to a net attractive force (noncovalent interaction) between any element of group 6 and electron donor atoms (neutral molecules or anions) and to differentiate it from a coordination bond (metal-ligand interaction). We provide evidence of the existence of this interaction by inspecting the X-ray crystal structure of proteins containing Molybdopterin and Tungstopterin cofactors from the Protein Data Bank (PDB). The plausible biological role of the interaction as well as its physical nature (antibonding Wf-Ligand orbital involved) are also analyzed by means of ab initio calculations (RI-MP2/def2-TZVP level of theory), Atoms in Molecules (AIM), Natural Bond Orbital (NBO) and Noncovalent Interactions plot (NCIplot) analyses.
在这项研究中，我们建议创造术语“Wolfium 键（WfB）”，以表示第 6 族的任何元素与电子供体原子（中性分子或阴离子）之间的净吸引力（非共价相互作用），并将其与配位键（金属-配体相互作用）区分开来。我们通过检查蛋白质晶体结构中含有的钼喋呤和钨喋呤辅因子的 X 射线晶体结构（来自蛋白质数据库（PDB））来提供这种相互作用存在的证据。通过从头算计算（RI-MP2/def2-TZVP 理论水平）、分子中的原子（AIM）、自然键轨道（NBO）和非共价相互作用图（NCIplot）分析，还分析了该相互作用的可能生物学作用及其物理性质（涉及反键 Wf-配体轨道）。
