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对路易斯酸HMX、M-O或M-S（M = Si、Ge或Sn）与路易斯碱B = N、CO、HCCH、PH、CH、HCN、CS、HNC、NP、HO和NH形成的孤立配合物中的四元键进行研究。

Investigation of Tetrel Bonds in Isolated Complexes Formed Between a Lewis Acid HMX, M-O or M-S (M = Si, Ge, or Sn) and the Lewis Bases B = N, CO, HCCH, PH, CH, HCN, CS, HNC, NP, HO, and NH.

作者信息

Alkorta Ibon, Legon Anthony C

机构信息

Instituto de Química Médica (IQM-CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain.

School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, U.K.

出版信息

J Phys Chem A. 2024 Jul 25;128(29):5963-5968. doi: 10.1021/acs.jpca.4c03438. Epub 2024 Jul 15.

DOI:10.1021/acs.jpca.4c03438
PMID:39007744
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11284776/
Abstract

Isolated complexes of the type B⋯A in which the noncovalent interaction is a tetrel bond have been characterized by calculations at the CCSD(T)(F12c)/cc-pVDZ-F12 level. The Lewis bases B involved were N, CO, HCCH, PH, CH, HCN, CS, HNC, NP, HO and NH. Two types of Lewis acid A were examined, each containing one of the tetrel atoms M = Si, Ge or Sn, The Lewis acids in the first series were the HMX (X = F, Cl, CN, H), in each of which the most electrophilic region was found to lie on the axis of the C molecules, near to the tetrel atom M. In the second series the Lewis acids were M-O and M-S. Graphs, consisting of calculated equilibrium dissociation energies of each B⋯HMX complex plotted against the nucleophilicities of the Lewis bases B, were used to obtain the electrophilicity of each molecule HMX (M = Si, Ge, Sn). The molecular electrostatic surface of potentials of the molecules M-S and M-O (M = Si, Ge, Sn) revealed that many of the B⋯M-S and B⋯M-O complexes should have a tetrel bond to M in which the axis of the M-S or M-O subunit should be approximately perpendicular to the axis of the nonbonding or π-bonding electron pair carried by B, a novel type of tetrel bond confirmed by geometry optimizations of the complexes.

摘要

已通过在CCSD(T)(F12c)/cc-pVDZ-F12水平上的计算对非共价相互作用为四元键的B⋯A型孤立配合物进行了表征。所涉及的路易斯碱B包括N、CO、HCCH、PH、CH、HCN、CS、HNC、NP、HO和NH。研究了两种类型的路易斯酸A，每种都含有一个四元原子M = Si、Ge或Sn。第一系列中的路易斯酸为HMX（X = F、Cl、CN、H），发现其中每个分子中最亲电的区域位于C分子的轴上，靠近四元原子M。在第二系列中，路易斯酸为M - O和M - S。通过将每个B⋯HMX配合物的计算平衡解离能绘制为路易斯碱B的亲核性的函数所得到的图表，用于获得每个分子HMX（M = Si、Ge、Sn）的亲电性。分子M - S和M - O（M = Si、Ge、Sn）的分子静电势表面显示，许多B⋯M - S和B⋯M - O配合物应具有与M的四元键，其中M - S或M - O亚基的轴应大致垂直于由B携带的非键合或π键电子对的轴，这是一种通过配合物的几何优化得到证实的新型四元键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/3d6f9abea27f/jp4c03438_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/453be555579f/jp4c03438_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/0b9d5e936d53/jp4c03438_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/bc4613918832/jp4c03438_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/02b821d5bfd3/jp4c03438_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/dfaf2cb05938/jp4c03438_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/6082d16b9aec/jp4c03438_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/77b2cb4fbc65/jp4c03438_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/fb243dbe5333/jp4c03438_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/3d6f9abea27f/jp4c03438_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/453be555579f/jp4c03438_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/0b9d5e936d53/jp4c03438_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/bc4613918832/jp4c03438_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/02b821d5bfd3/jp4c03438_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/dfaf2cb05938/jp4c03438_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/6082d16b9aec/jp4c03438_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/77b2cb4fbc65/jp4c03438_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/fb243dbe5333/jp4c03438_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9e3c/11284776/3d6f9abea27f/jp4c03438_0009.jpg

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本文引用的文献

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Reduced nucleophilicity: an intrinsic property of the Lewis base atom interacting with H in hydrogen-bonds with Lewis acids HX (X = F, Cl, Br, I, CN, CCH, CP).亲核性降低：与路易斯酸HX（X = F、Cl、Br、I、CN、CCH、CP）形成氢键时与氢相互作用的路易斯碱原子的固有性质。
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A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B···XY and B···HX, where X and Y are halogen atoms.复合物B···XY和B···HX中卤键和氢键的径向势能函数降低，其中X和Y为卤原子。
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