Evaluation of dispersion type metal···π arene interaction in arylbismuth compounds – an experimental and theoretical study

• Ana-Maria Preda,
• Małgorzata Krasowska,
• Lydia Wrobel,
• Philipp Kitschke,
• Phil C. Andrews,
• Jonathan G. MacLellan,
• Lutz Mertens,
• Marcus Korb,
• Tobias Rüffer,
• Heinrich Lang,
• Alexander A. Auer and
• Michael Mehring

Beilstein J. Org. Chem. 2018, 14, 2125–2145, doi:10.3762/bjoc.14.187

• ···π arene type dimers and selected π-stacking dimers were computed at the DLPNO-CCSD(T)/cc-pVQZ (cc-pwCVQZ-PP for Bi) level of theory with TightPNO settings (see Figures 12, 14, and 16). Local energy decomposition analysis was performed in order to obtain the dispersion energy contributions to the

Cobalt-catalyzed C–H cyanations: Insights into the reaction mechanism and the role of London dispersion

• Eric Detmar,
• Valentin Müller,
• Daniel Zell,
• Lutz Ackermann and
• Martin Breugst

Beilstein J. Org. Chem. 2018, 14, 1537–1545, doi:10.3762/bjoc.14.130

• . Based on our investigations, we propose a plausible reaction mechanism for this transformation that is in line with the experimental observations. Additional calculations, including NCIPLOT, dispersion interaction densities, and local energy decomposition analysis, for the model cyanation of 2

• medium to strong dispersive interactions can be found between the Cp* ligand and the aromatic and C–H-rich fragments in its proximity. In line with the analyses presented in Figure 3 and Figure 4, a local energy decomposition (LED) analysis [51] using DLPNO-CCSD(T)/cc-pVDZ also confirmed medium to strong

• level of theory using MOLPRO 2015 [60][61]. The local energy decomposition analysis [51] was performed employing Neese’s domain-based local pair-natural orbital (DLPNO) approach to the CCSD(T) method [DLPNO-CCSD(T)] [62][63][64] with tightPNO settings and the double-ζ cc-pVDZ basis set as implemented in

Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study

• Ahmet Altun,
• Frank Neese and
• Giovanni Bistoni

Beilstein J. Org. Chem. 2018, 14, 919–929, doi:10.3762/bjoc.14.79

• . This information is used to rationalize the trend of stability of various conformers of the water and hydrogen fluoride dimers. Keywords: DLPNO-CCSD(T); hydrogen-bond interaction; interaction energy; local energy decomposition; London dispersion; Introduction Hydrogen bonds are of fundamental

• function is a highly complex object that is nonlinear in its parameters (cluster amplitudes). Hence, its direct physical interpretation is not immediately apparent. In order to facilitate the interpretation of DLPNO-CCSD(T) results, we have thus recently introduced the local energy decomposition (LED

• Ahmet Altun Frank Neese Giovanni Bistoni Max Planck Institute for Chemical Energy Conversion, Stifstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany Max Planck Institute for Coal Research, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany 10.3762/bjoc.14.79 Abstract The local energy