The novel homochiral metal-organic framework CFA-1 (Coordination Framework Augsburg-1), [Zn5(OAc)4(bibta)3], containing the achiral linker {H2-bibta = 1H,1'H-5,5'-bibenzo[d][1,2,3]triazole}, has been synthesised. The reaction of H2-bibta and Zn(OAc)2·2H2O in N-methylformamide (NMF) (90 °C, 3 d) yields CFA-1 as trigonal prismatic single crystals. CFA-1 serves as a convenient precursor for the sy...

Density functional theory (DFT) calculations of the magnetic shielding in solid state nuclear magnetic resonance (NMR) experiments provide an important contribution for the understanding of the experimentally observed chemical shifts. In this work we focus on the relation between atomic and orbital character of the valence and conduction band wave functions and the S NMR shielding in sulfides a...

The (1)H and (13)C nuclear magnetic resonance (NMR) spectra of the retinyl chromophore in rhodopsin are investigated by using quantum mechanics/molecular mechanics (QM/MM) hybrid methods at the density functional theory (DFT) B3LYP/6-31G*:Amber level of theory, in conjunction with the gauge independent atomic orbital (GIAO) method for the ab initio self-consistent-field (SCF) calculation of NMR...

This study has identified the characteristic behaviors of N-(4-dimethylamino 3,5-dinitrophenyl)maleimide molecule using ab initio Hartree-Fock (HF) and density functional theory (DFT) based on Becke’s three-parameter hybrid exchange combined with Lee-Yang-Parr non-local correlation function (HF/B3LYP DFT/B3LYP) at 6-311G++(d,p) level for first time. On this basis, optimized molecular structures...

We present a composite procedure for the quantum-chemical computation of spin-spin-coupled 1 H NMR spectra for general, flexible molecules in solution that is based on four main steps, namely conformer/rotamer ensemble (CRE) generation by the fast tight-binding method GFN-xTB and a newly developed search algorithm, computation of the relative free energies and NMR parameters, and solving the sp...

The Au(144)(SR)(60) nanocluster has been a subject of structural conjecture since its initial description over a decade ago as a 29 kDa compound, yet a decisive empirical structure is elusive. Herein we show that (1)H NMR spectroscopy can provide a detailed view of ligand-layer equivalence for thiolate protected gold nanoclusters. We show that Au(25)(SR)(18), Au(38)(SR)(24) and Au(102)(SR)(44) ...

We report the first detailed investigation of the (1)H, (13)C, (15)N, and (19)F nuclear magnetic resonance (NMR) spectroscopic shifts in paramagnetic metalloprotein and metalloporphyrin systems. The >3500 ppm range in experimentally observed hyperfine shifts can be well predicted by using density functional theory (DFT) methods. Using spin-unrestricted methods together with large, locally dense...

A structural characterization of the hydrated form of the brownmillerite-type phase Ba2In2O5, Ba2In2O4(OH)2, is reported using experimental multinuclear NMR spectroscopy and density functional theory (DFT) energy and GIPAW NMR calculations. When the oxygen ions from H2O fill the inherent O vacancies of the brownmillerite structure, one of the water protons remains in the same layer (O3) while t...

NMR spectroscopy is one of the most powerful and versatile analytic tools available to chemists. The discrete Fourier transform (DFT) played a seminal role in the development of modern NMR, including the multidimensional methods that are essential for characterizing complex biomolecules. However, it suffers from well-known limitations: chiefly the difficulty in obtaining high-resolution spectra...

Antitümor aktiviteye sahip bir histon deasetilaz inhibitörü (HDCA) olan 2-(N-(2-hidroksifenil)-2-propilpentanamid) [OH-VPA], yeni aril valproik asit (VPA) türevidir. Bu çalışmada, OH-VPA’ nın yapısal, spektroskopik ve elektronik özellikleri teorik hesaplamalarla incelenmiştir. OH-VPA' optimize moleküler geometrisi harmonik titreşim frekansları, Yoğunluk Fonksiyonel Teorisi (DFT) B3LYP yöntemi k...