A study of strong halogen bonding within three series halogen-bonded complexes, derived from seven para-substituted pyridine derivatives and N-halosuccinimides (iodo, bromo chloro), has been undertaken with the aid single-crystal diffraction, solution complexation computational methods. The bond was compared hydrogen in an equivalent based on succinimide. halogen-bond energies are range -60 to -20 kJ mol-1 change regularly basicity Lewis acidity halogen. correlate linearly product charges...

Local coupled cluster methods were applied for the automated generation of accurate multidimensional potential energy surfaces a set test molecules ranging from six to nine atoms. Based on these anharmonic fundamental frequencies computed using vibrational self-consistent field and configuration interaction methods. The are compared those obtained similar calculations conventional experimental values. results local found be accuracy in close agreement with In addition, an efficient...

Vibrational angular momentum terms within the Watson Hamiltonian are often considered negligible or approximated by zeroth order term of an expansion inverse effective moment inertia tensor. A multimode this tensor up to second has been used study impact first and on vibrational transitions N2H2 HBeH2BeH. Comparison with experimental data is provided. The can be exploited introduce efficient prescreening techniques.

The aim of this study was to investigate the feasibility FTIR-ATR spectroscopy coupled with multivariate numerical methodology for qualitative and quantitative analysis binary ternary edible oil mixtures. Four pure oils (extra virgin olive oil, high oleic sunflower rapeseed oil), as well their 54 108 mixtures, were analyzed using in combination principal component discriminant analysis, partial least-squares, regression. It found that composition all 166 samples can be excellently...

Complexation of alkaline earth metal cations with fluorescent tertiary-amide lower-rim calix[4]arene derivative bearing two phenanthridine moieties was studied experimentally (UV spectrophotometry, fluorimetry, isothermal microcalorimetry, NMR spectroscopy) and computationally (classical molecular dynamics DFT calculations) at 25 °C. The complexation reactions were in acetonitrile, methanol, ethanol, whereby the solvent effect on cation-binding processes particularly addressed. complex...

Complexation of alkaline earth metal cations with fluorescent tertiary-amide lower-rim calix[4]arene derivative bearing two phenanthridine moieties was studied experimentally (UV spectrophotometry, fluorimetry, isothermal microcalorimetry, NMR spectroscopy) and computationally (classical molecular dynamics DFT calculations) at 25 °C. The complexation reactions were in acetonitrile, methanol, ethanol, whereby the solvent effect on cation-binding processes particularly addressed. complex...

By conducting thorough synthetic and structural characterization studies, catalytic performance analyses, this research offers valuable insights into oxovanadium( v ) metallosupramolecular chemistry.

A coordination-driven self-assembly approach offers an opportunity for designing metallosupramolecular architectures with tailored properties. Applying this strategy, we present the synthesis and detailed characterization of tetranuclear polynuclear vanadium(V) compounds aroylhydrazone ligand. These assemblies were obtained using 3-methoxy-2-hydroxybenzaldehyde isonicotinoyl hydrazone ligand (H2VIH) NH4VO3 in presence primary aliphatic alcohols increasing carbon chain length (from one to...

Harmonic vibrational frequencies are computed using second-order Møller-Plesset perturbation theory (MP2) with and without local (LMP2) density fitting (DF) approximations. Results for a test set of 17 small medium size molecules (366 normal modes) presented, frequency scaling factors LMP2 in combination two different basis sets determined. Comparison the MP2 experimental data reveals that introduction approximations leads to slightly better agreement experiment. This is attributed reduction...

A novel activity of halohydrin dehalogenases towards spiroepoxides has been found. The enzyme from Arthrobacter sp. (HheA) catalysed highly regioselective azidolysis containing 5, 6 and 7-membered cycloalkane rings, while the Agrobacterium radiobacter (HheC), besides high regioselectivity, also displayed moderate to enantioselectivity (E up >200) that can be applied for kinetic resolution chiral spiroepoxides. orientations in active site were studied by quantum-chemical calculations docking...

Extra virgin olive oil samples were collected from different geographical areas of Central Dalmatia region in Croatia including locations both on the coast and islands. This set included 41 oils cul-tivar Oblica, 1 per cultivars Coratina Leccino, 5 mixed Lastovka Oblica. Attenuated total reflectance (ATR) spectra non-treated recorded principal component analysis (PCA) was carried out a obtained spectra, as well their first second derivatives. The quality PCA models assessed using...

Three polymorphic forms of the molybdenum(VI) complex [MoO2(L)(EtOH)] (1α, 1β, and 1γ) (L2– = 4-methoxy-2-oxybenzaldehyde isonicotinylhydrazonate) were synthesized by reaction H2L with dioxobis(acetylacetonato)molybdenum(VI) complex, [MoO2(acac)2], in ethanol. Removal coordinated ethanol molecule upon grinding or heating led to solid-state transformation polymorphs 1α, 1γ into coordination polymer [MoO2(L)]n (2a). The square inclusion [MoO2(L)]4⊃CH2Cl2·4CH2Cl2 (2b⊃CH2Cl2·4CH2Cl2) was...

The calix[4]arene secondary-amide derivative L was synthesized, and its complexation with alkali-metal cations in acetonitrile (MeCN) studied by means of spectrophotometric, NMR, conductometric, microcalorimetric titrations at 25 °C. stability constants the 1:1 (metal/ligand) complexes determined different methods were excellent agreement. For M+ (M = Li, Na, K) L, both enthalpic entropic contributions favorable, their values mutual relations being quite strongly dependent on cation. overall...

This paper describes the synthesis and anticholinesterase potency of Cinchona-based alkaloids; ten quaternary derivatives cinchonines their corresponding pseudo-enantiomeric cinchonidines. The quaternization quinuclidine moiety each compound was carried out with groups diverse in size: methyl, benzyl differently meta- para-substituted groups. All prepared compounds reversibly inhibited human butyrylcholinesterase acetylcholinesterase Ki constants within nanomolar to micromolar range. Five...

Synthesis of hydrazones (1a-4a and 1b-4b), quinazolines (3c·MeOH 3d·MeOH), hydrazone-Schiff bases (4c 4d) is achieved by combining suitable aldehydes (2,3- or 2,4-dihydroxybenzaldehyde) with four hydrazides (isonicotinic, nicotinic, 2- 4-aminobenzoic acid hydrazide). A suite approaches for their preparation described: solution-based synthesis, mechanosynthesis, solid-state melt reactions. The mechanochemical approach generally a better choice the quinazolines, while reaction more efficient...

The fundamental modes of the alkaline earth metal hydrides (BeH2, MgH2, CaH2) and their dimers, HX(H)2XH, have been studied by vibrational configuration-interaction calculations based on very accurate potential energy surfaces. Comparison with experimental data obtained from matrix isolation gas phase measurements is provided agreement was found to be excellent for monomers but poor dimers. In addition, many bands are predicted which not yet detected experimentally.

New mechanochemical pathways for the transformation of six N-heterocyclic carbonyl compounds into oximes using hydroxylamine hydrochloride were explored.Reactions performed first without any base since heterocyclic moieties (imidazole, benzimidazole, pyridine and quinuclidine) have an intrinsic basic nitrogen atom.This green, solvent free method was suitable all (up to quantitative yields) except N-benzyl substituted imidazole benzimidazole-2-carbaldehyde.For slower reacting aldehydes,...

An approach that combines NMR spectroscopy and inductively coupled plasma mass spectrometry (ICP-MS) advanced tensor decomposition algorithms with state-of-the-art deep learning procedures was applied for the classification of Croatian continental sparkling wines by their geographical origin. It has been demonstrated complex high-dimensional or ICP-MS data cannot be classified higher-order alone. Extension procedure reinforcement resulted in an exquisite neural network predictive model...