Quantum chemical calculations of divalent carbon(0) compounds and related molecules

二价碳(0)化合物及相关分子的量子化学计算

• 批准号: 137153642
• 负责人: Professor Dr. Gernot Frenking
• 金额: --
• 依托单位: Fachgebiet Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2009
• 资助国家: 德国
• 起止时间: 2008-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/137153642?language=en
• 关键词: Quantum; chemical; calculations; divalent; carbon

In continuation of our work from the starting grant, we want to carry out quantum chemical calculations of divalent carbon(0) compounds and related molecules with the general formula EL2 with atoms E of periods 2 and 13 - 15, which possess L->E donor-acceptor bonds. We will investigate the structures and bonding properties of the molecules and we will study the reactivity toward small substrates in cooperation with experimental groups. We will also continue our investigations of compounds with diatomic acceptor fragments E2L2 which shall now include the reactivity of amido substituted heavy group-14 homologues of alkynes R2N-EE-NR2 (E = Si, Ge, Sn). We want to expand our work to the little investigated class of heterodiatomic complexes L->EE'<-L' where the bonding situation and reactivity shall be studied. A new part of this proposal is the proposed study of transition metal compounds L->M<-L and L->M2<-L which was already calculated by us in cooperation with experimental groups during the previous period. A focus of this part is the bonding situation and reactivity of the molecules. Furthermore, we want to continue our earlier studies of transition metal complexes which have bare main group atoms as bridging ligands [M]-E-[M'].

继续我们的工作，我们想用通式EL2对二价碳(0)化合物及其相关分子进行量子化学计算，这些分子的原子数E分别为2和13-15，具有L-E给体-受体键。我们将研究分子的结构和成键性质，并将与实验小组合作研究其对小底物的反应性。我们还将继续研究具有双原子受体片段E2L2的化合物，其中现在将包括炔烃R2N-EE-NR2(E=Si，Ge，Sn)的氨基取代重基-14同系物的反应性。我们希望将我们的工作扩展到很少被研究的一类异双原子络合物L-&gt；Ee‘&lt；-L’，在那里我们将研究成键情况和反应活性。这一建议的一个新部分是我们在前一时期与实验小组合作计算的过渡金属化合物L-&M&lt；-L和L-&>M2&lt；-L的建议研究。这一部分的重点是分子的成键情况和反应性。此外，我们希望继续我们先前的研究，即以裸主族原子作为桥联配体的过渡金属络合物[M]-E-[M‘]。

项目成果

Two-coordinate group 14 element(II) hydrides as reagents for the facile, and sometimes reversible, hydrogermylation/hydrostannylation of unactivated alkenes and alkynes

• DOI: 10.1039/c5sc03376d
• 发表时间: 2015-01-01
• 期刊: CHEMICAL SCIENCE
• 影响因子: 8.4
• 作者: Hadlington, Terrance J.;Hermann, Markus;Jones, Cameron
• 通讯作者: Jones, Cameron

Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study.

• DOI: 10.1039/c8cp00951a
• 发表时间: 2018-05
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: Tao Yang;D. Andrada;G. Frenking