{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Li X"],"funding":["Provincial Key Research and Development Program of Shaanxi","Key Project of Baoji University of Arts and Sciences","the Special project of philosophy and Social science of Baoji","China Postdoctoral Science Foundation","Feng AL is supported by The Thousand Talents Plan for Yong Professionals of Shannxi Province and High-level Leading Talents of Scientific and Technological Innovation of Baoji","Feng ailing","the Natural Science Basic Research Plan in Shanxi Province of China"],"pagination":["986"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10934329"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["29(5)"],"pubmed_abstract":["Substituents at the <i>meso-</i>site of metalloporphyrins profoundly influence the hydrogen evolution reaction (HER) mechanism. This study employs density functional theory (DFT) to computationally analyze Ni<sup>II</sup>-porphyrin and its hydrides derived from tetrakis(pentafluorophenyl)porphyrin molecules, presenting stereoisomers in <i>ortho-</i> or <i>para</i>-positions. The results reveal that the spatial resistance effect of <i>meso</i>-substituted groups at the <i>ortho-</i> and <i>para-</i>positions induces significant changes in Ni-N bond lengths, angles, and reaction dynamics. For <i>ortho-</i>position substituents forming complex <b>I</b>, a favorable 88.88 ų spherical space was created, facilitating proton coordination and the formation of H<sub>2</sub> molecules; conversely, "],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["Unraveling Meso-Substituent Steric Effects on the Mechanism of Hydrogen Evolution Reaction in Ni<sup>II</sup> Porphyrin Hydrides Using DFT Method."],"pmcid":["PMC10934329"],"funding_grant_id":["no","BJSKZX-202263","209040127, ZK2018051","2016M601878","2019GY-197","2015JM5215","51801001"],"pubmed_authors":["Li X","Liu P","Zu Y","Feng A"],"additional_accession":[]},"is_claimable":false,"name":"Unraveling Meso-Substituent Steric Effects on the Mechanism of Hydrogen Evolution Reaction in Ni<sup>II</sup> Porphyrin Hydrides Using DFT Method.","description":"Substituents at the <i>meso-</i>site of metalloporphyrins profoundly influence the hydrogen evolution reaction (HER) mechanism. This study employs density functional theory (DFT) to computationally analyze Ni<sup>II</sup>-porphyrin and its hydrides derived from tetrakis(pentafluorophenyl)porphyrin molecules, presenting stereoisomers in <i>ortho-</i> or <i>para</i>-positions. The results reveal that the spatial resistance effect of <i>meso</i>-substituted groups at the <i>ortho-</i> and <i>para-</i>positions induces significant changes in Ni-N bond lengths, angles, and reaction dynamics. For <i>ortho-</i>position substituents forming complex <b>I</b>, a favorable 88.88 ų spherical space was created, facilitating proton coordination and the formation of H<sub>2</sub> molecules; conversely, ","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Feb","modification":"2025-04-04T12:58:36.697Z","creation":"2025-04-04T12:58:36.697Z"},"accession":"S-EPMC10934329","cross_references":{"pubmed":["38474498"],"doi":["10.3390/molecules29050986"]}}