Metal-Involving Halogen Bonding Confirmed Using DFT Calculations with Periodic Boundary Conditions
نویسندگان
چکیده
The cocrystallization of trans-[PtI2(NCN(CH2)5)2] and iodoform (CHI3) yields crystalline adduct trans-[PtI2(NCN(CH2)5)2]∙2CHI3, the structure which was studied via single-crystal X-ray diffractometry (XRD). In XRD apart from rather predictable C–H∙∙∙I hydrogen bonds (HBs) C−I∙∙∙I halogen (XBs) with iodide ligands, we identified C–I∙∙∙Pt metal-involving XBs, where platinum center functions as an XB acceptor (that includes a metal dz2-orbital) toward σ-holes I atoms CHI3. DFT calculations (PBE-D3/jorge-TZP-DKH plane waves in GAPW method) were carried out CP2K program for isolated molecules, complex–iodoform clusters, crystal models periodic boundary conditions, noncovalent nature existence interactions confirmed using charge analysis, Wiberg bond indexes, QTAIM topology analysis electron density, whereas philicities partners proved localization function, density deformation, one-electron potential projections, well density/electrostatic profiles cluster electrostatic surfaces (ρ = 0.001 a.u.) molecules.
منابع مشابه
Differential equations involving causal operators with nonlinear periodic boundary conditions
The notion of causal operators is extended to periodic boundary value problems with nonlinear boundary conditions in this paper. By utilizing the monotone iterative technique and the method of lower and upper solutions (resp. weakly coupled lower and upper solutions), we establish the existence of the extremal solutions (resp. weakly coupled extremal quasi-solutions) for nonlinear periodic boun...
متن کاملIntramolecular Hydrogen Bonding Involving Organic Fluorine: NMR Investigations Corroborated by DFT-Based Theoretical Calculations.
The combined utility of many one and two dimensional NMR methodologies and DFT-based theoretical calculations have been exploited to detect the intramolecular hydrogen bond (HB) in number of different organic fluorine-containing derivatives of molecules, viz. benzanilides, hydrazides, imides, benzamides, and diphenyloxamides. The existence of two and three centered hydrogen bonds has been convi...
متن کاملIntermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions
The hydrogen bond (H-bond) energies are evaluated for 18 molecular crystals with 28 moderate and strong O-H···O bonds using the approaches based on the electron density properties, which are derived from the B3LYP/6-311G** calculations with periodic boundary conditions. The approaches considered explore linear relationships between the local electronic kinetic G(b) and potential V(b) densities ...
متن کاملMolecular dynamics with helical periodic boundary conditions
Helical symmetry is often encountered in nature and thus also in molecular dynamics (MD) simulations. In many cases, an approximation based on infinite helical periodicity can save a significant amount of computer time. However, standard simulations with the usual periodic boundary conditions (PBC) are not easily compatible with it. In the present study, we propose and investigate an algorithm ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Crystals
سال: 2023
ISSN: ['2073-4352']
DOI: https://doi.org/10.3390/cryst13050712