Complexes of resorcin[4]arene with secondary amines: synthesis, solvent influence on “in-out” structure, and theoretical calculations of non-covalent interactions

• Waldemar Iwanek

Beilstein J. Org. Chem. 2023, 19, 1525–1536, doi:10.3762/bjoc.19.109

• performance to HF in terms of total interaction energies while maintaining the accuracy of DLPNO CCSD(T) [19]. This method proves very accurate in quantifying non-covalent interactions, such as those found in hydrogen-bonded systems, among others. Despite the relatively small cavity in the structure of

The influence of the cationic carbenes on the initiation kinetics of ruthenium-based metathesis catalysts; a DFT study

• Magdalena Jawiczuk,
• Angelika Janaszkiewicz and
• Bartosz Trzaskowski

Beilstein J. Org. Chem. 2018, 14, 2872–2880, doi:10.3762/bjoc.14.266

• agreement with previous literature reports for asymmetrical N-heterocyclic carbenes, as well as accurate DLPNO-CCSD(T) calculations (see Supporting Information File 1) [49][55]. The change of the solvent from CH2Cl2 to water only slightly altered the calculated dimerization energies and also indicated

• generation Grubbs complexes the DLPNO-CCSD(T) results give consistently Gibbs free energy value which are 8–12 kcal/mol higher than those obtained using DFT approach. This is also true for GrI for which the computational DLPNO-CCSD(T) method gives the 28.1 kcal/mol value, almost 9 kcal/mol higher than the

• experimental value. Clearly, DLPNO-CCSD(T) overestimates ΔG values for this series, though it gives very consistent results with the DFT method for other studied systems, described later. At this point we cannot provide any explanation of this discrepancy. Second generation Grubbs catalyst Second generation

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

• ···Cl and Bi···π arene interactions, resulting in an intermolecular pincer-type coordination at the bismuth atom. A detailed analysis of three polymorphs of Ph3Bi (1), which were chosen as model systems, at the DFT-D level of theory supported by DLPNO-CCSD(T) calculations reveals how van der Waals

• dispersion energy donors in previous work. Keywords: arylbismuth compounds; DFT-D; dispersion type Bi···π arene interaction; DLPNO-CCSD(T); electronic structure calculations; polymorphism; single crystal X-ray structure; Introduction Although known for more than a century, the interest on metal···π arene

• consisting of strongly interacting dimers which themselves interact weakly with their surroundings based on the actual interaction energies. Elucidation of this is already possible at the DFT-D level of theory, if functionals with established accuracy are used, or at the DLPNO-CCSD(T) level of theory, which

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

• 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

• decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange, dynamic charge polarization

• , and London dispersion terms. Herein, this technique is employed in the study of hydrogen-bonding interactions in a series of conformers of water and hydrogen fluoride dimers. Initially, DLPNO-CCSD(T) dissociation energies for the most stable conformers are computed and compared with available

• . 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