Search results for "Non-covalent"

showing 3 items of 83 documents

Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding

2018

Tetrachlorobenzenes represent one of the best known, but not yet fully understood, group of isomers of the structure–melting point relationship. The differences in melting temperatures of these structurally related compounds were rationalized in terms of the hierarchy and nature of formed noncovalent interactions, and the molecular aggregation that is influenced by molecular symmetry. The highest melting point is associated with the highly symmetric 1,2,4,5-tetrachlorobenzene isomer. The structures of less symmetrical 1,2,3,4-tetrachlorobenzene and 1,2,3,5-tetrachlorobenzene, determined at 270 and 90 K, show a distinct pattern of halogen bonds, characterized by the different numbers and typ…

melting pointEnthalpy02 engineering and technology010402 general chemistry01 natural sciencesGroup (periodic table)Materials ChemistryMolecular symmetryNon-covalent interactionschemistry.chemical_classificationHalogen bondstructure–property relationsIntermolecular forceMetals and Alloys021001 nanoscience & nanotechnologytetra­chloro­benzene isomersAtomic and Molecular Physics and Optics0104 chemical sciencesElectronic Optical and Magnetic Materialsmolecular symmetryCrystallographychemistryhalogen bondingHalogenMelting point0210 nano-technologyActa Crystallographica Section B Structural Science, Crystal Engineering and Materials
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Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes

2018

Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe&ndash

noble gasvuorovaikutusAb initiointeraction02 engineering and technology010402 general chemistry01 natural sciencesSpectral lineInorganic ChemistryAb initio quantum chemistry methodslcsh:Inorganic chemistryPhysics::Atomic and Molecular ClustersMoleculePhysics::Chemical PhysicsPerturbation theoryta116Astrophysics::Galaxy Astrophysicshydrogen bondSAPTChemistryHydrogen bondkompleksiyhdisteetnon-covalent021001 nanoscience & nanotechnologylcsh:QD146-197Transition state0104 chemical sciencesChemical physicsAb initio0210 nano-technologyDispersion (chemistry)complexInorganics
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Noncovalent axial I∙∙∙Pt∙∙∙I interactions in platinum(II) complexes strengthen in the excited state

2021

Abstract Coordination compounds of platinum(II) participate in various noncovalent axial interactions involving metal center. Weakly bound axial ligands can be electrophilic or nucleophilic; however, interactions with nucleophiles are compromised by electron density clashing. Consequently, simultaneous axial interaction of platinum(II) with two nucleophilic ligands is almost unprecedented. Herein, we report structural and computational study of a platinum(II) complex possessing such intramolecular noncovalent I⋅⋅⋅Pt⋅⋅⋅I interactions. Structural analysis indicates that the two iodine atoms approach the platinum(II) center in a “side‐on” fashion and act as nucleophilic ligands. According to c…

platinakemialliset yhdisteetchemistry.chemical_elementfysikaalinen kemiaCoordination complexMetaljodinoncovalent interactionsNucleophileaxial interactionsexcited stateNon-covalent interactionsplatinumPhysical and Theoretical Chemistryexcited stateschemistry.chemical_classificationiodineCommunicationliganditAtomic and Molecular Physics and OpticsCommunicationsCrystallographychemistryCovalent bondvisual_artExcited stateIntramolecular forcevisual_art.visual_art_mediumPlatinum
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