scholarly journals Competing HB acceptors: an extensive NMR investigations corroborated by single crystal XRD and DFT calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (25) ◽  
pp. 15195-15202
Author(s):  
Surbhi Tiwari ◽  
Neeru Arya ◽  
Sandeep Kumar Mishra ◽  
N. Suryaprakash
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Single Crystal ◽  
Single Crystal Xrd

A series of N-benzoylanthranilamide derivatives have been synthesized with the substitution of competitive HB acceptors and investigated by NMR spectroscopy and single crystal XRD.

scholarly journals DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline

2016 ◽  
Vol 45 (48) ◽  
pp. 19473-19484 ◽  
Author(s):  
Vasantha Gowda ◽  
Risto S. Laitinen ◽  
Ville-Veikko Telkki ◽  
Anna-Carin Larsson ◽  
Oleg N. Antzutkin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Structure Elucidation ◽  
Single Crystal Xrd ◽  
Dft Modelling

Structure of a novel rare-earth lanthanum(iii) complex resolved by a combination of DFT modelling, NMR spectroscopy, and single crystal XRD.

scholarly journals Reactions of the organoplatinum complex [Pt(cod) (neoSi)Cl] (neoSi = trimethylsilylmethyl) with the non-coordinating anions SbF6– and BPh4–

2018 ◽  
Vol 16 (1) ◽  
pp. 1214-1226 ◽  
Author(s):  
Michael Neugebauer ◽  
Simon Schmitz ◽  
Maren Krause ◽  
Nikos L. Doltsinis ◽  
Axel Klein
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Silicon Atom ◽  
Single Crystal Xrd ◽  
Heterocyclic Ligands ◽  
Multinuclear Nmr ◽  
Parent Complex

AbstractReactions of the organoplatinum complex [Pt(cod)(neoSi)Cl] (neoSi = (trimethylsilylmethyl) with the Ag(I) salts of oxo or fluoride containing anions A– = NO3–, ClO4–, OTf – (trifluoromethanesulfonate) and SbF6– lead to the desired abstraction of the chlorido ligand and precipitation of AgCl. However, further reaction of the resulting Pt complexes [Pt(cod)(neoSi) (solvent)]+ with diverse N-heterocyclic ligands L such as pyridines, caffeine, and guanine did not yield the targeted complexes [Pt(cod)(neoSi)(L)](A) in most of the cases, but to extensive decomposition yielding [Pt(cod)(Me) (solvent)]+, thus transforming the neoSi into a methyl ligand. A detailed study on the reaction with SbF6– combining DFT calculations with NMR and MS revealed that Pt catalysed decomposition of SbF6‒ and fluorination of the neoSi silicon atom leading to FSiMe3. When reacting the parent complex with Ag(BPh4), the arylated derivative [Pt(cod)(neoSi)(Ph)] was obtained and characterised by multinuclear NMR, MS and single crystal XRD.

Complexation of trivalent americium and lanthanides with terdentate ‘N’ donor ligands: the role of rigidity in the ligand structure

2014 ◽  
Vol 43 (32) ◽  
pp. 12422-12429 ◽  
Author(s):  
Arunasis Bhattacharyya ◽  
Trilochan Gadly ◽  
Priyanath Pathak ◽  
Sunil K. Ghosh ◽  
Manoj Mohapatra ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Donor Ligands ◽  
Luminescence Spectroscopy ◽  
Single Crystal Xrd ◽  
Time Resolved ◽  
Ligand Structure

Americium and lanthanide complexation with Me2TBipy and Me2TPhen is studied by UV-Vis spectrophotometry, time resolved luminescence spectroscopy, single crystal XRD and DFT calculations.

A first exploration of isostructurality in transition metal nitroprussides: X-ray analysis, magnetic properties and DFT calculations

CrystEngComm ◽  
2020 ◽  
Author(s):  
Hiram Pérez ◽  
Alejandro Di Santo ◽  
Oscar E. Piro ◽  
Gustavo A. Echeverría ◽  
A. Cano ◽  
...  
Keyword(s):  
Thermal Analysis ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Dft Calculations ◽  
Single Crystal ◽  
Spectroscopic Techniques ◽  
Single Crystal Xrd ◽  
X Ray ◽  
Methyl Imidazole ◽  
Fe Complex

Transition metal M(ii) (M = Mn, Fe, Cu, Zn, Cd) nitroprussides with 1-methyl-imidazole were prepared and characterized by spectroscopic techniques, thermal analysis, and powder (Fe complex) and single-crystal XRD.

Unusual Rearrangement of Naphthalene in the Synthesis of a Novel B8-B8-Bridged Derivative in the [(1,2-C2B9H11)2-3-Co]- Series. X-Ray Structure and 11B NMR Spectra of [8,8'-μ-(CH2-C9H6)-(1,2-C2B9H10)2-3-Co]- (CH3)4N+

1997 ◽  
Vol 62 (5) ◽  
pp. 746-751 ◽  
Author(s):  
Andreas Franken ◽  
Jaromír Plešek ◽  
Christiane Nachtigal
Keyword(s):  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Nucleophilic Substitution ◽  
Nmr Spectra ◽  
X Ray Diffraction ◽  
X Ray ◽  
Unusual Rearrangement ◽  
Multinuclear Nmr Spectroscopy ◽  
11B Nmr ◽  
Isolated Compound

On treatment of the [(1,2-C2B9H11)2Co]- ion with naphthalene in presence of AlCl3 a remarkably bridged [8,8'-μ-(CH2-C9H6)-(1,2-C2B9H10)2-3-Co]- ion is obtained as a single isolated compound. The triatomic -CH2-C9H6- bridge is derived from the rearranged naphthalene nucleus. The mechanism of this reaction is obscure but it does resemble the "Electrophile-Induced Nucleophilic Substitution" reported earlier. The structure of the compound was established by multinuclear NMR spectroscopy and by single crystal X-ray diffraction.

scholarly journals Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

Minerals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 272
Author(s):  
Seungyeol Lee ◽  
Huifang Xu ◽  
Hongwu Xu ◽  
Joerg Neuefeind
Keyword(s):  
Crystal Structure ◽  
Distribution Function ◽  
Single Crystal ◽  
Pair Distribution Function ◽  
Atomic Displacement ◽  
Single Crystal Xrd ◽  
X Ray Diffraction ◽  
X Ray ◽  
Neutron Pair ◽  
Atomic Displacement Parameters

The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.

Towards the Synthesis of Imidazopyridine Derivatives: Characterization, Single Crystal XRD, Hirshfeld Analysis, and Biological Evaluation

2021 ◽  
Vol 6 (4) ◽  
pp. 843-851
Author(s):  
Sharanya Kuthyala ◽  
Sareen Sheikh ◽  
G. K. Nagaraja ◽  
B. R. Kannika ◽  
S. Madan Kumar ◽  
...  
Keyword(s):  
Single Crystal ◽  
Biological Evaluation ◽  
Single Crystal Xrd ◽  
Hirshfeld Analysis ◽  
Imidazopyridine Derivatives

scholarly journals Relationship between Li+ diffusion and ion conduction for single-crystal and powder garnet-type electrolytes studied by 7Li PGSE NMR spectroscopy

2019 ◽  
Vol 21 (42) ◽  
pp. 23589-23597 ◽  
Author(s):  
Kikuko Hayamizu ◽  
Yasuhiko Terada ◽  
Kunimitsu Kataoka ◽  
Junji Akimoto ◽  
Tomoyuki Haishi
Keyword(s):  
Nmr Spectroscopy ◽  
Ionic Conductivity ◽  
Single Crystal ◽  
Ion Conduction ◽  
Diffusion Constants ◽  
Pgse Nmr

Li-diffusion constants of single-crystal and powder garnets were determined and plotted versus ionic conductivity. Estimated NE carrier numbers were larger than atomic Li numbers for metal containing garnets and insensitive to temperature.

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

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