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264 Treffer

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Crown ether-like discrete clusters for sodium binding and gas adsorptionElectronic supplementary information (ESI) available: Perspective views, packing diagrams, topological nets, IR and solid UV-vis spectra, TG curves, powder XRD curves, EPR spectra, solution 13C NMR spectrum for 1H-1, 2, 3-triazole, N2 adsorption–desorption isotherms, O2, N2, H2, CO2, and CH4 adsorption isotherms and data for 2–4, pore distributions, optimized individual conformers and calculated frontier molecular orbitals and energies in 1-1–4-1, crystallographic details, selected bond distances and angles, hydrogen bonds, comparisons of bond distances, bond valence calculations for molybdenum in 1–4, selected bond lengths and NPA charges in 1-1–4-1, geometry optimized coordinates for compounds 1–4 and 1-1–4-1. CCDC 2232987–2232990. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3dt00341h

Deng, Lan ; Ma, Deng-Hui ; et al.

In: Dalton transactions, Jg. 52 (2023), Heft 25, S. 8800-8810

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Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron spectroscopy and theoretical calculationsElectronic supplementary information (ESI) available: Low-lying isomers of LiSn−/0 (n = 3–5) and Li2S4−/0 clusters calculated at the B3LYP/6-311+G(d) level including their relative energies at the CCSD(T)/aug-cc-pVTZ level; the NPA analysis on the Li and S atoms of all ground-state isomers and the Cartesian coordinates of stable isomers of LiSn−/0 (n = 3–5) and Li2S4−/0 clusters. See DOI: https://doi.org/10.1039/d2cp06061b

Long, Zhen-Chao ; Wei, Zhi-You ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 15, S. 10495-10503

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Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, PaElectronic supplementary information (ESI) available: Geometry analysis of MO2(OH); total atomization energies as a function of basis set; additional FPD corrections; TAEs and heats of formation of M2O5 species at the CBS Q5 limit; TaO2 and TaO2(OH) ΔHf, 0K comparisons; T1 values with HF and PW91 orbitals; NPA charges and NBO population analysis; optimized Cartesian coordinates. See DOI: https://doi.org/10.1039/d3cp00380a

Lontchi, Eddy ; Mason, Marcos M. ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 12, S. 8355-8368

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Theoretical study on hydrogen transfer in the dissociation of dimethyl disulfide radical cationsElectronic supplementary information (ESI) available: Sub-step, free energy barrier, reaction free energy change, HT name and mechanism data, NPA charge- and Hirshfled spin-population data, relative ΔG and key geometric parameter plot, IRC profiles, IBO transformations, variations of key bond lengths, and Cartesian coordinate data. See DOI: https://doi.org/10.1039/d2cp05395k

Cheng, Yuan-Yuan ; Cui, Cheng-Xing

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 5, S. 3780-3788

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Ethanol- and heat-mediated phase change from a kinetic (Z′ = 4) polymorph to a thermodynamic (Z′ = 1) polymorph for an N2, 6-diaryl-1, 3, 5-triazine-2, 4-diamineElectronic supplementary information (ESI) available: Tables of intra- and inter-molecular parameters, Gibbs free energy and Boltzmann distribution, potential energy profiles, rotational energy barriers, NPA charges, hybrid compositions, two-dimensional fingerprint plots, interaction energies, variable temperature unit-cell data and thermo-microscopic images. CCDC 2215944 and 2215945. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d2ce01548j

Tan, Sang Loon ; Tan, Yee Seng ; et al.

In: CrystEngComm, Jg. 25 (2023), Heft 5, S. 798-812

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Theoretical mechanism study on the electrochemical benzylation of [60]fullerene derivativesElectronic supplementary information (ESI) available: The calculated NPA charges of IM2 (Table S1), energy barriers for rotation of the Cbenzene–CC60 bond in the reaction pathways (Fig. S1, Fig. S2, and Fig. S3); computational details of ΔG° and ΔG°‡, and Cartesian coordinates for all optimized structures. See DOI: https://doi.org/10.1039/d2cp06027b

Ma, Nana ; Guo, Wenyue ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 10, S. 7251-7256

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Polymeric tungsten carbide nanoclusters as potential non-noble metal catalysts for CO oxidationElectronic supplementary information (ESI) available: Optimized structures of (WC)n and Ptn (n = 1, 2, 4, and 6), evolution of VIE, VEA, η, and ω with the increasing size of (WC)n and Ptn, ESP and electron spin density diagrams of (WC)n and Ptn, low-lying isomers of Xn-O2 and Xn-CO complexes, HOMOs and LUMOs of O2 and CO molecules as well as (WC)n and Ptn, reaction pathway profiles of CO oxidation on Ptn, absorption spectra of (WC)n, Ptn, and IM4, IM6, and IM8 intermediates, the evolution of NPA charges on the (WC)4 and Pt4 clusters, and other critical atoms during the catalytic CO oxidation, the TLH mechanism diagrams of CO oxidation on the (WC)n clusters, Cartesian coordinates of (WC)n, Ptn, Xn-O2, and Xn-CO, and the transition states involved in the CO oxidation mechanism. See DOI: https://doi.org/10.1039/d2nr06097c

Ye, Ya-Ling ; Wang, Wen-Lu ; et al.

In: Nanoscale, Jg. 14 (2022), Heft 48, S. 18231-18240

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Chemical bonding in actinyl(v/vi) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigationElectronic supplementary information (ESI) available: Bond parameters, NPA charges, natural orbital population and spin density of bare actinyl cations, ligand anions and their complexes. QTAIM topology, NOCV contour plots, molecular orbitals and HOMO–LUMO energy gaps are presented as figures. See DOI: https://doi.org/10.1039/d2dt01142e

Jennifer G, Abigail ; Gao, Yang ; et al.

In: Dalton transactions, Jg. 51 (2022), Heft 26, S. 10006-10019

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Detailansicht für Treffer 9 öffnen

Theoretical insight into decatungstate photocatalyzed alkylation of N-tosylimine via hydrogen atom transfer and proton-coupled electron transferElectronic supplementary information (ESI) available: Correction of translational entropy (Table S1), absorption spectra (Fig. S1), energy profile of the stepwise PCET process for C–H activation (Fig. S2), redox potential involved in SET (Tables S2 and S3), fragment charge analysis (Fig. S3), electron population analysis (Fig. S4), NPA charge analysis (Fig. S5), and Cartesian coordinates of optimized structures. See DOI: https://doi.org/10.1039/d2dt00927g

Meng, Lingying ; Dong, Yujiao ; et al.

In: Dalton transactions, Jg. 51 (2022), Heft 20, S. 7928-7935

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Detailansicht für Treffer 10 öffnen

Can a molecular switch exist in both superalkali electride and superalkalide forms?Electronic supplementary information (ESI) available: Data of optimized geometries, absorption wavelengths, NPA charge, and relative energies of different excited states for M3-PHY. See DOI: 10.1039/d1cp05657c

Yi, Xiu-Guang ; Wang, Yin-Feng ; et al.

In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 9, S. 5690-5699

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Detailansicht für Treffer 11 öffnen

Janusene as a silver ion scavenger: insights from computationElectronic supplementary information (ESI) available: System illustrations, geometrical parameters, NPA charges, MEP isosurfaces, NOCV deformation densities, 'XYZ' coordinates, and NCI and QTAIM analyses for all minima structures (1a–5). See DOI: 10.1039/d1nj03833h

Colaço, Matheus C. ; Caramori, Giovanni F. ; et al.

In: New journal of chemistry, Jg. 46 (2022), Heft 5, S. 2393-2404

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Detailansicht für Treffer 12 öffnen

Designing an alkali-metal-like superatom Ca3B for ambient nitrogen reduction to ammoniaElectronic supplementary information (ESI) available: The HOMO–LUMO gaps calculated by different methods for Ca3B, VIE and NPA charges on boron atoms of M3B; the change in NPA charges of the Ca3 subunit, B atoms, and N2 of Ca3B–N2 before and after N2 adsorption; optimized structures of Ca3B+, Be3B, Mg3B, N2, HNNH, PhNNPh, and low-lying Ca3B–N2 isomers, Ca3B–N2H; relationship between VIE values and NPA charges on boron atoms and the size of ligand; selected geometric and energy parameters of above structures; the distance of the N–N bond of each intermediate in the reduction pathway. See DOI: 10.1039/d1cp01533h

Zhang, Xiao-Ling ; Ye, Ya-Ling ; et al.

In: Physical chemistry chemical physics, Jg. 23 (2021), Heft 34, S. 18908-18915

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Detailansicht für Treffer 13 öffnen

Gating the conductance of extended metal atom chains: a computational analysis of Ru3(dpa)4(NCS)2 and [Ru3(npa)4(NCS)2]Electronic supplementary information (ESI) available: Relativistic effects on the electronic structure of Ru3(npa)4(NCS)2+; MPSH eigenvalues (left) and transmission spectra (right) and for Ru3(dpa)4(NCS)2; device configuration with the EMAC and the heteroatom in the cell; transmission spectra obtained with the heteroatoms located at different distances from the EMAC; calculated current vs. applied voltage for the 2 : 2 isomer of 2. See DOI: 10.1039/d1cp02429a

Spivak, Mariano ; de Graaf, Coen ; et al.

In: Physical chemistry chemical physics, Jg. 23 (2021), Heft 27, S. 14836-14844

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Detailansicht für Treffer 14 öffnen

Predicted structure and selectivity of 3d transition metal complexes with glutamic N, N-bis(carboxymethyl) acidElectronic supplementary information (ESI) available: Geometrical parameters topological data energies and free energy of the 5 HGLDA3− isomers, the thermodynamic cycle used for the complexation of the metal ion, dependence of DFT calculated free energy, complexation energy, preorganization energy, stabilization, energy and GLDA–metal charge transfer ΔQ on the atomic number of the late first-row transition series some properties of GLDA4−: MEPs, Dual descriptors, NPA numerical charges, Bader charges). See DOI: 10.1039/d1nj03298d

Mechachti, Fatima ; Lakehal, Salima ; et al.

In: New journal of chemistry, Jg. 45 (2021), Heft 39, S. 18366-18378

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Detailansicht für Treffer 15 öffnen

Generalized energy-based fragmentation approach for calculations of solvation energies of large systemsElectronic supplementary information (ESI) available: Details of GEBF-SMD formula derivation and GEBF-SMD calculations with different NPA charges. See DOI: 10.1039/d1cp02814f

Liao, Kang ; Wang, Shirong ; et al.

In: Physical chemistry chemical physics, Jg. 23 (2021), Heft 35, S. 19394-19401

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Detailansicht für Treffer 16 öffnen

Hydrated alkali-B11H14 salts as potential solid-state electrolytesElectronic supplementary information (ESI) available: Experimental details. XRPD, TDA-MS, TGA-DSC, LSV, TPPA data. Rietveld refinement, in situ synchrotron PXRD plots and SC-XRD data. CSD 2090015 and CSD 2031335. Nyquist and ionic conductivity plots. Experimental and DFT calculated multinuclear NMR and FTIR spectroscopic data. DFT calculated data for B11H14− and B11H13OH− including atomic coordinates, bond lengths and angles, and NPA analysis. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d1ta01551f

H. P. Souza, Diego ; Møller, Kasper T. ; et al.

In: Journal of materials chemistry.A, Jg. 9 (2021), Heft 26, S. 15027-15037

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Detailansicht für Treffer 17 öffnen

A new strategy to construct gold nanocluster-based optical probes using luminescence resonance energy transferElectronic supplementary information (ESI) available: Synthesis and characterization of NPA-MPCs and supplementary spectral results. See DOI: 10.1039/d1cc01482j

Zhai, Shuyang ; Hu, Wei ; et al.

In: Chemical communications, Jg. 57 (2021), Heft 45, S. 5542-5545

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Selective catalytic reduction of NO with NH3 over Cu-exchanged CHA, GME, and AFX zeolites: a density functional theory studyElectronic supplementary information (ESI) available: The computational models of cha (42T), gme (36T) and aft (54T); the reaction mechanism for the SCR reaction in the Cu-zeolite; reaction energy diagrams and optimized structures of intermediates and transition states for reduction by NO and NH3 on CuIIOH–Al-cha and CuIIOH–Al-aft; reaction energy diagrams and optimized structures of intermediates and transition states for reduction by NO and NH3 on CuII–2Al-gme and -aft; deformation energies of intermediates and transition states with respect to the pristine structures of CuII–2Al-cha, -gme, and -aft; reaction energy diagrams and local structures of intermediates and transition states for oxidation by CuI–2AlH-cha, -gme, and -aft; local geometries of the INT1, TS1, INT2, TS2 and INT3 of cha, gme, and aft at the 2Al site; local geometries of the TS3, INT5, and INT6 of cha, gme, and aft at the Al site; deformation energies of intermediates and transition states for the oxidation with respect to the pristine structures of CuI–Al-cha, -gme, and -aft; deformation energies of intermediates and transition states for the oxidation with respect to the pristine structures of CuI–2AlH-cha, -gme, and -aft; optimized structures and relative energies of INT1, INT2, and INT4 for gme and aft; interaction energies between the [zeolite]2− cage and the inner 2[CuI(NH3)2]+/2[OCuI(NH3)2]+ ion in INT1 and INT4 as well as relative energies of the outer cage and the inner ion for cha and aft; local geometries of intermediates and transition states for the O2 activation by the 2[NH3-CuI-NH3] dimer in 2Al-gme, and -aft; potential energy surface between INT2 and INT3 for the O2 activation by the 2[NH3–CuI–NH3] dimer in 2Al-cha; natural electron configuration of Cu in Cu-cha, Cu-gme, and Cu-aft; NPA charge of Cu in Cu-cha, Cu-gme, and Cu-aft. See DOI: 10.1039/d0cy02342f

Zhao, Pei ; Boekfa, Bundet ; et al.

In: Catalysis science & technology, Jg. 11 (2021), Heft 5, S. 1780-1790

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Detailansicht für Treffer 19 öffnen

Non-covalent interactions involving remote substituents influence the topologies of supramolecular chains featuring hydroxyl-O–H⋯O(hydroxyl) hydrogen bonding in crystals of (HOCH2CH2)2NC(S)N(H)(C6H4Y-4) for Y = H, Me, Cl and NO2Electronic supplementary information (ESI) available: Crystallographic data, electrostatic potential charge deviations, NPA charges, HOMO–LUMO plots, PXRD patterns, molecular packing diagram, NCI and QTAIM plots. CCDC 2047050–2047053 contain the supplementary crystallographic data for this paper. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0ce01810d

Tan, Sang Loon ; Tiekink, Edward R. T.

In: CrystEngComm, Jg. 23 (2021), Heft 8, S. 1723-1743

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Detailansicht für Treffer 20 öffnen

Fabrication of stimuli-responsive nanogels for protein encapsulation and traceless release without introducing organic solvents, surfactants, or small-molecule cross-linkersElectronic supplementary information (ESI) available: 1H NMR spectrum of the monomer 2-(2-(2-hydroxyethyl)disulfanyl)ethyl methacrylate. The UV-vis spectra of the nanogel N-B preparation solution at different times. The standard curves of the BCA method used in BSA and lysozyme quantitative measurements. UV-vis absorbance spectra of NPA hydrolysis catalyzed by BSA, N-B and DTT treated N-B. Transmittance of N-L aqueous solution as a function of temperature. See DOI: 10.1039/d0py01600d

Zhang, Yue ; Zhang, Daowen ; et al.

In: Polymer chemistry, Jg. 12 (2021), Heft 4, S. 554-563

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