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Pnictogen Bonds between Electrophilic Pnictogens and Nucleophilic Metal Centers: A Combined Database Survey and Theoretical Investigation

文献类型：期刊论文

作者Ouyang, Li2; Luo, Ruitong1; Lu, Yunxiang2; Xu, Zhijian1; Zhu, Weiliang1
刊名JOURNAL OF PHYSICAL CHEMISTRY A
出版日期2025-11-27
页码10
ISSN号1089-5639
DOI10.1021/acs.jpca.5c06581
英文摘要d8 and d10 metal centers showing nucleophilic properties can function as Lewis bases in the establishment of pnictogen bonding (PnB). In this work, PnB interactions between electrophilic pnictogens (R3Pn) and nucleophilic metal centers (Ni/Pd and Ag/Au) were systematically studied by quantum chemical calculations combined with a search of the Cambridge Structural Database (CSD). Owing to the increased nucleophilicity, d8 metal centers generally form enhanced PnBs with R3Pn relative to d10 ones, leading to a partially covalent character of PnNi/Pd contacts. In most cases, a certain amount of charge is transferred from the metal compounds to the donor molecules. Energy decomposition analysis revealed that the attraction of metal-involving PnBs originates mainly from the electrostatic interaction, while the orbital term and the dispersion component also play an important role. In addition, a number of crystal structures consisting of metal-participating PnBs were collected from the CSD, to provide crystallographic evidence of such interactions.
WOS关键词NONCOVALENT INTERACTIONS ; DEFINITION ; ENERGIES ; VALENCE ; RADII
资助项目National Natural Science Foundation of China[22078085]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:001626070100001
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/322079]  
专题国家级研究中心_原创新药研究全国重点实验室
通讯作者Lu, Yunxiang
作者单位1.Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
2.East China Univ Sci & Technol, Sch Chem & Mol Engn, Dept Chem, Shanghai 200237, Peoples R China
推荐引用方式
GB/T 7714		 Ouyang, Li,Luo, Ruitong,Lu, Yunxiang,et al. Pnictogen Bonds between Electrophilic Pnictogens and Nucleophilic Metal Centers: A Combined Database Survey and Theoretical Investigation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2025:10.
APA Ouyang, Li,Luo, Ruitong,Lu, Yunxiang,Xu, Zhijian,&Zhu, Weiliang.(2025).Pnictogen Bonds between Electrophilic Pnictogens and Nucleophilic Metal Centers: A Combined Database Survey and Theoretical Investigation.JOURNAL OF PHYSICAL CHEMISTRY A,10.
MLA Ouyang, Li,et al."Pnictogen Bonds between Electrophilic Pnictogens and Nucleophilic Metal Centers: A Combined Database Survey and Theoretical Investigation".JOURNAL OF PHYSICAL CHEMISTRY A (2025):10.

入库方式： OAI收割

来源：上海药物研究所

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