Quantum chemical meta‐workflows in MoSGrid

Herres‐Pawlis, Sonja; Hoffmann, Alexander; Balaskó, Ákos; Kacsuk, Péter; Brinkmann, André; Garza, Luis de la; Krüger, Jens; Gesing, Sandra; Grunzke, Richard; Terstyansky, Gabor; Weingarten, Noam

doi:10.1002/cpe.3292

Cited by 20 publications

(10 citation statements)

References 20 publications

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“…NBO calculations were accomplished with use of the program suite NBO 6.0 , , . Some of these calculations were performed within the MoSGrid environment …”

Section: Methodsmentioning

confidence: 99%

Zinc Chloride Complexes with Aliphatic and Aromatic Guanidine Hybrid Ligands and Their Activity in the Ring‐Opening Polymerisation of d,l‐Lactide

et al. 2016

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The synthesis of the new hybrid guanidine ligands DMEGdmap, DMEGdeae, TMGdmab, DMEGdmab, TMGdeab and DMEGdeab is reported. These ligands were combined with zinc chloride, and the six obtained new complexes were structurally characterised by X-ray crystallography and NMR spectroscopy. Further six new zinc chloride complexes were obtained from the hybrid guanidine ligands TMGdmae, DMEGdmae, TMGdeae, TMGdmap, TMGdeap and TEGdeap. Each of the twelve com- [a]

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“…NBO calculations were accomplished with use of the program suite NBO 6.0 , , . Some of these calculations were performed within the MoSGrid environment …”

Section: Methodsmentioning

confidence: 99%

Zinc Chloride Complexes with Aliphatic and Aromatic Guanidine Hybrid Ligands and Their Activity in the Ring‐Opening Polymerisation of d,l‐Lactide

et al. 2016

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“…Solvent models have been used as implemented in Gaussian09 . Some of these calculations have been performed within the MoSGrid environment …”

Section: Theoretical Methodsmentioning

confidence: 99%

Geometrical and optical benchmarking of copper(II) guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory (part II)

et al. 2014

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Ground- and excited-state properties of copper(II) charge-transfer systems have been investigated starting from density-functional calculations with particular emphasis on the role of (i) the exchange and correlation functional, (ii) the basis set, (iii) solvent effects, and (iv) the treatment of dispersive interactions. Furthermore (v), the applicability of TD-DFT to excitations of copper(II) bis(chelate) charge-transfer systems is explored by performing many-body perturbation theory (GW + BSE), independent-particle approximation and ΔSCF calculations for a small model system that contains simple guanidine and imine groups. These results show that DFT and TD-DFT in particular in combination with hybrid functionals are well suited for the description of the structural and optical properties, respectively, of copper(II) bis(chelate) complexes. Furthermore, it is found an accurate theoretical geometrical description requires the use of dispersion correction with Becke-Johnson damping and triple-zeta basis sets while solvent effects are small. The hybrid functionals B3LYP and TPSSh yielded best performance. The optical description is best with B3LYP, whereby heavily mixed molecular transitions of MLCT and LLCT character are obtained which can be more easily understood using natural transition orbitals. An natural bond orbital analysis sheds light on the donor properties of the different donor functions and the intraguanidine stabilization during coordination to copper(I) and (II).

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“…NBO calculations were accomplished using the program suite NBO 6.0 [86][87][88]. Some of these calculations have been performed within the MoSGrid environment [98][99][100].…”

Section: Computational Detailsmentioning

confidence: 99%

Reactivity of Zinc Halide Complexes Containing Camphor-Derived Guanidine Ligands with Technical rac-Lactide

et al. 2017

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Abstract:Three new zinc complexes with monoamine-guanidine hybridligands have been prepared, characterized by X-ray crystallography and NMR spectroscopy, and tested in the solvent-free ring-opening polymerization of rac-lactide. Initially the ligands were synthesized from camphoric acid to obtain TMGca and DMEGca and then reacted with zinc(II) halides to form zinc complexes. All complexes have a distorted tetrahedral coordination. They were utilized as catalysts in the solvent-free polymerization of technical rac-lactide at 150 • C. Colorless polylactide (PLA) can be produced and after 2 h conversion up to 60% was reached. Furthermore, one zinc chlorido complex was tested with different qualities of lactide (technical and recrystallized) and with/without the addition of benzyl alcohol as a co-initiator. The kinetics were monitored by in situ FT-IR or 1 H NMR spectroscopy. All kinetic measurements show first-order behavior with respect to lactide. The influence of the chiral complexes on the stereocontrol of PLA was examined. Moreover, with MALDI-ToF measurements the end-group of the obtained polymer was determined. DFT and NBO calculations give further insight into the coordination properties. All in all, these systems are robust against impurities and water in the lactide monomer and show great catalytic activity in the ROP of lactide.

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Quantum chemical meta‐workflows in MoSGrid

Cited by 20 publications

References 20 publications

Zinc Chloride Complexes with Aliphatic and Aromatic Guanidine Hybrid Ligands and Their Activity in the Ring‐Opening Polymerisation of d,l‐Lactide

Zinc Chloride Complexes with Aliphatic and Aromatic Guanidine Hybrid Ligands and Their Activity in the Ring‐Opening Polymerisation of d,l‐Lactide

Geometrical and optical benchmarking of copper(II) guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory (part II)

Reactivity of Zinc Halide Complexes Containing Camphor-Derived Guanidine Ligands with Technical rac-Lactide

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