Results 201 to 210 of about 6,627,232 (263)

Ab Initio Metadynamics Simulations of Hexafluoroisopropanol Solvent Effects: Synergistic Role of Solvent H-Bonding Networks and Solvent-Solute C-H/π Interactions.

Chemistry, 2022
The solvent effects in Friedel-Crafts cycloalkylation of epoxides and Cope rearrangement of aldimines were investigated by using ab initio molecular dynamics simulations. Explicit molecular treatments were applied for both reactants and solvents.
Xinmin Hu, Xia Zhao, Xiangying Lv, Yan-Bo Wu, Yuxiang Bu, Gang Lu   +5 more
semanticscholar   +1 more source

Structural insights into methyl- or methoxy-substituted 1-(α-aminobenzyl)-2-naphthol structures: the role of C-H...π interactions.

Acta Crystallographica Section C Structural Chemistry, 2019
Aminobenzylnaphthols are a class of compounds containing a large aromatic molecular surface which makes them suitable candidates to study the role of C-H...π interactions.
M. Capozzi, Giancarlo Terraneo, C. Cardellicchio   +2 more
semanticscholar   +1 more source

Can the solvent enhance the rate of chemical reactions through C-H/π interactions? insights from theory.

Physical Chemistry, Chemical Physics - PCCP, 2019
The current computational study with density functional theory (DFT) shows that the rate of chemical reactions can be influenced through non-covalent C-H/π interactions between substrates and the solvent.
S. Jain, K. Vanka
semanticscholar   +1 more source

Boron-Nitrogen-Embedded Polycyclic Aromatic Hydrocarbon-Based Controllable Hierarchical Self-Assemblies through Synergistic Cation-π and C-H···π Interactions for Bifunctional Photo- and Electro-Catalysis.

Journal of the American Chemical Society
Boron-Nitrogen-embedded polycyclic aromatic hydrocarbons (BN-PAHs) as novel π-conjugated systems have attracted immense attention owing to their superior optoelectronic properties.
Zhelin Zhang, Xiao Hu, Shuai Qiu, Junlong Su, Rui Bai, Jian Zhang, Wei Tian   +6 more
semanticscholar   +1 more source

Nanoscale Evolution of Charge Transport Through C-H···π Interactions.

Journal of the American Chemical Society
C-H···π interactions, a prevalent intermolecular force, play a pivotal role in chemistry, materials science, and life sciences. Despite extensive studies of their influence on intermolecular binding configurations and energetics, their impact on ...
Yu Zhou, Shurui Ji, Yixuan Zhu, Huanhuan Liu, Juejun Wang, Yanxi Zhang, Jie Bai, Xiaohui Li, Jia Shi, Wenqiu Su, Ruiyun Huang, Junyang Liu, Wenjing Hong   +12 more
semanticscholar   +1 more source

C–H···π interactions disrupt electrostatic interactions between non-aqueous electrolytes to increase solubility

Nature Chemistry, 2023
Sharmila K. Samaroo, Charley Hengesbach, Chase Bruggeman, N. G. Carducci, Lincoln Mtemeri, R. Staples, T. Guarr, David P. Hickey   +7 more
semanticscholar   +1 more source