Teaching cyclopentadienyl how to leave: a case study of the [CpIr(COD)Br]⁺ complex

Abstract

This work was motivated by a recent report that describes the substitution of the cyclopentadienyl ring in [CpIr(COD)Br]+ with P(OMe)3 in mild conditions. We have shown that the first step...

Rotation of the η3‐Propargyl Ligand in [(C6Me5H)M(CO)2(η3‐C3H3)]+ (M=Cr, Mo, W) Complexes

“…Therefore, only the η 3 ‐η 3 ‐η 3 pathway is possible at reasonable temperatures and can be studied using dynamic NMR. More accurate high‐level DLPNO‐CCSD(T) [19–21] computations resulted in an activation energy of +20.6 kcal mol −1 , which was slightly lower than the activation energy obtained using DFT (Table S2). The variance from the experimental value (+16.4 kcal mol −1 ) [17] can be attributed to the experimental uncertainty of the dynamic NMR method.…”

“…Therefore, only the η 3 -η 3 -η 3 pathway is possible at reasonable temperatures and can be studied using dynamic NMR. More accurate high-level DLPNO-CCSD(T) [19][20][21] computations resulted in an activation energy of + 20.6 kcal mol À 1 , which was slightly lower than the activation energy obtained using DFT (Table S2).…”

A larger basis set describes atomization energy core–valence correction better than a higher-order coupled-cluster method

“…10,14,15 A wide range of research groups now uses these methods, whether for a comprehensive benchmark or a specific state-of-the-art application. 7,16–21…”

“…10,14,15 A wide range of research groups now uses these methods, whether for a comprehensive benchmark or a specific state-of-the-art application. 7,[16][17][18][19][20][21] In 1989, John Pople introduced Gaussian-1 (G1), the first composite approach. 22 Its improvement led to a family of Gaussian-n methods (Gn, n = 1-4), 10,23,24 in which the latter ones learn from the experience of the earlier ones.…”

Classification of Online Course Teaching Cases Based on an Improved Clustering Method

“…With the update of technologies like cloud computing and artificial intelligence and the vigorous development of online open courses, teaching cases have become the core of online learning resources, and with the continuous updating of new platform learning resource combinations and configuration models, the classification and sharing of online course teaching cases are also developing [1][2][3][4][5][6][7][8][9]. The digital network environment where online open courses are taught and the wide application of student portrait analysis systems in distance education [10][11][12][13][14] are the foundation and support for the breakthroughs and innovations in the classification and sharing of online course teaching cases for students' individual learning needs.…”