[structure: see text] A self-assembly path toward prismatic molecular rotors based on transversely reactive terminally metalated molecular rods and pyridine-terminated star connectors is outlined. The concept is tested on the assembly of the biphenyl rod [Ph(2)P(CH(2))(3)PPh(2)Pt(+)-C(6)H(4)-C(6)H(4)-Pt(+)[Ph(2)P(CH(2))(3)PPh(2)] and 4,4'-bipyridyl into a molecular rectangle, fully characterized by NMR and MS, including diffusion-ordered NMR and collision-induced dissociation MS.
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http://dx.doi.org/10.1021/ol049539i | DOI Listing |
J Am Chem Soc
November 2024
Department of Energy and Chemical Engineering/Innovation Center for Chemical Engineering, Incheon National University, Yeonsu-gu, Incheon 22012, Republic of Korea.
Molecular transformation behavior within a mechanically interlocked system is often assisted by chemical manipulation, such as the inclusion of guest molecules, variation in the solution concentration, or swapping of solvents. We present in this report the synthesis of ruthenium metal and π-conjugated pyrene-based (2 + 2) catenated rectangles. Additionally, we discuss the structural conversion of these catenated rectangles into monorectangles through adjustments in concentration and solvent composition.
View Article and Find Full Text PDFChem Sci
August 2024
Institute of Advanced Materials (INAM), Centro de Innovación en Química Avanzada (ORFEO-CINQA), Universitat Jaume I Av. Vicente Sos Baynat s/n Castellón E-12071 Spain
A corannulene-bis-N-imidazolium salt was used for the synthesis of two corannulene-bis-N-heterocyclic carbenes of dirhodium(i) complexes of formula (corannulene-di-NHC)[RhCl(COD)] and (corannulene-di-NHC)[RhCl(CO)]. Both complexes were characterized by spectroscopic techniques, and the electron-donating properties of the corannulene-di-NHC ligand were studied by means of infrared spectroscopy and cyclic voltammetry. The complex (corannulene-di-NHC)[RhCl(COD)] was used for the encapsulation of fullerenes C and C, generating host-guest complexes with 2 : 1 stoichiometry, as evidenced by H NMR and ITC titrations.
View Article and Find Full Text PDFInt J Mol Sci
April 2024
Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland.
We report the results of large-scale molecular dynamics simulations of adsorption nanoparticles on solid surfaces. The particles were modeled as stiff aggregates of spherical segments. Three types of particles were studied: rods, rectangles, and triangles built of the same number of segments.
View Article and Find Full Text PDFPhys Chem Chem Phys
April 2024
Laboratory of Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam.
This study presents a thorough reinvestigation of the B isomers, first employing coupled-cluster theory CCSD(T) calculations to validate the performance of different DFT functionals. The B cation has two planar lowest-lying isomers, while the first 3D isomer is less stable than the global minimum by ∼10 kcal mol. The PBE functional, within this benchmark survey, has proved to be reliable in predicting relative energies for boron isomers.
View Article and Find Full Text PDFPhys Rev E
February 2024
School of Physics and Astronomy, Rochester Institute of Technology, Rochester, New York 14623-5603, USA.
Superellipse sector particles (SeSPs) are segments of superelliptical curves that form a tunable set of hard-particle shapes for granular and colloidal systems. SeSPs allow for continuous parametrization of corner sharpness, aspect ratio, and particle curvature; rods, circles, rectangles, and staples are examples of shapes SeSPs can model. We compare three computational processes: pair-wise Monte Carlo simulations that explore particle-particle geometric constraints, Monte Carlo simulations that reveal how these geometric constraints play out over dispersions of many particles, and Molecular Dynamics simulations that form random loose and close packings.
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