A combined experimental and theoretical study was conducted on numerous higher fullerene anions with different sizes and shapes, C76-D2, C78-C2v, C78-D3, C84-D2, and C84-D2d. The corresponding fullerenes were reduced by lithium metal to diamagnetic multiply charged anions. The centers of gravity of the 13C NMR spectra of all the multiply charged anions were deshielded, relative to those of the ...

Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1H and 13C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these ...

Density functional theory (DFT) calculations of the magnetic shielding for solid state nuclear magnetic resonance (NMR) provide an important contribution for the understanding of the experimentally observed chemical shifts. Therefore, methods allowing us to compute those parameters with high precision are very valuable. Recently, we have presented a formalism for computing the NMR parameters in...

A foldamer has been designed with a conformationally stiff backbone that is facially amphiphilic. The oligomer has excellent antimicrobial activity and was found to be 18 times more active toward bacterial cells than human red blood cells. The oligomer is built from arylamide bonds around a central 4,6-dicarboxy pyrimidine ring. The conformation was studied by X-ray crystallography and solution...

ABSTRACT Spin-lattice relaxation times, T1s, for 13C nuclei in two cations H n1n+ (n = 1, 5) of N-(2-aminoethyl)-cyclam (1, scorpiand) were determined by means of 13C{1H} NMR experiments in aqueous solution at pH 11.5 and 0.2. The theoretical study [modeling with OPLS-AA, B3LYP/6-31G(d) geometry optimizations, dispersion-corrected energies (DFT-D3), and DFT-GIAO predictions of the NMR chemical ...

A bis(phenoxy-amine)ZrMe(2) complex (1) was synthesized and activated with B(C(6)F(5))(3) obtaining an ion pair (2) having the MeB(C(6)F(5))(3)(-) counterion in the second coordination sphere as deduced by NMR studies. Both DFT calculations and NMR investigations suggest that the activation is coupled with a change of the binding modality of the tetradentate ligand from cis(N,N)-trans(O,O) in t...

The structures of the β- and t-LaOF phases have been refined from XRPD patterns. For both phases, (19)F and (139)La solid-state NMR spectra recorded at high magnetic fields show the presence of a single F and a single La local environment, indicating a full anionic ordering in these oxyfluoride compounds. DFT calculations of the (19)F and (139)La chemical shielding tensors and of the (139)La EF...

The synthesis and characterization of two high-valent vanadium-cyclo-P3 complexes, (nacnac)V(cyclo-P3)(Ntolyl2) (1) and (nacnac)V(cyclo-P3)(OAr) (2), and an inverted sandwich derivative, [(nacnac)V(Ntolyl2)]2(μ2-η(3):η(2)-cyclo-P3) (3), are presented. These novel complexes are prepared by activating white phosphorus (P4) with three-coordinate vanadium(II) precursors. Structural metrics, redox b...

Two new hexahydropyrimidine compounds were prepared in high yield by condensation of an equimolar amount of 1,3-diamine with 2-dipyridylketone at room temperature in dichloromethane. The desired hexahydropyrimidine structures were confirmed on the basis of their UV-Visible, elemental analysis, FT-IR, 1H-NMR, TG/DTG, and EI-MS ...

The problem of constructing an orthogonal set of eigenvectors for a DFT matrix is well studied. An elegant solution is mentioned by Matveev in [1]. In this paper, we present a distilled form of his solution including some steps unexplained in his paper, along with correction of typos and errors using more consistent notation. Then we compare the computational complexity of his method with the m...