The relative ease of Mössbauer spectroscopy and of density functional theory (DFT) calculations encourages the use of Mössbauer parameters as a validation method for calculations, and the use of calculations as a double check on crystallographic structures. A number of studies have proposed correlations between the computationally determined electron density at the iron nucleus and the observed...

Isocyanide-nitrile rearrangement has long been a continuing and interesting topic. A series of nitriles isocyanides with the substituents R = -AlH2, -BeH, -BH2, -C≡CH, -CF3, -CH3, -Cl, -C≡N, -COOH, -F, -H, Li, -MgH, -Na, -NH2, -NO2, -OH, -PH2, -SH, -SiH3, -CH CH2 were investigated systematically based on full optimization at B3LYP-D3(BJ)/def2-QZVP level, isomerization energies from R–C≡N to:C N...

hybrid-density functional theory (b3lyp/def2-tzvpp) based method and nbointerpretation were used to investigate the conformational behavior of 1,2-dihalodisilanes[halo=f (1), cl (2), br (3), i (4)]. the b3lyp/def2-tzvpp results showed that the anticonformations of compounds 1-4 are more stable than their corresponding gaucheconformations. the stability of the anti conformation compared to the g...

Hybrid-density functional theory (B3LYP/Def2-TZVPP) based method and NBOinterpretation were used to investigate the conformational behavior of 1,2-dihalodisilanes[halo=F (1), Cl (2), Br (3), I (4)]. The B3LYP/Def2-TZVPP results showed that the anticonformations of compounds 1-4 are more stable than their corresponding gaucheconformations. The stability of the anti conformation compared to the g...

Abstract Biodegradable materials have lower production costs, they are easy to work with, and environmentally friendly too. Bioplastics can use natural organic wastes, such as nopal, sargassum, banana peel, corn, algae a variety of products. There is also the synthesis characterization these new bioplastics, however, very little known their electronic structure materials. This study analyzes in...

N-oxides of N-heteroaromatic compounds find widespread applications in various fields chemistry. Although the strictly planar aromatic structure 1,10-phenanthroline (phen) is expected to induce unique features corresponding N-oxides, so far potential these has not been explored. In fact, appropriate procedure reported for synthesizing derivatives phen. Now, we provide a straightforward method s...

In this work, intra- and intermolecular halogen chalcogen bonds (HlgBs ChBs, respectively) present in the solid state of nucleic acids (NAs) have been studied at RI-MP2/def2-TZVP level theory. To achieve this, a Protein Data Bank (PDB) survey was carried out, revealing series structures which Br/I or S/Se/Te atoms belonging to nucleobases pentose rings were involved noncovalent interactions (NC...

В данной работе представлены результаты компьютерного моделирования реакции переиминирования 1,2-дитрет-бутилэтандиимина в среде водного ацетонитрила с образованием 2,4,6,8,10,12-гексаацетил-2,4,6,8,10,12-гексаазатетрацикло-[5,5,0,03,11,05,9]додекана. На уровне теории функционала плотности использованием BP86 и базисного набора def2-SVP был смоделирован предположительный механизм континуальной ...

We propose cyclic 5- and 7-ring structures with alternating single double bonds adjacent imino amino groups as candidates for switches in molecular electronics, amino-imino tautomerisation the switching mechanism. Due to C2V-symmetric transition state, molecules exhibit a symmetric double-well potential identical energies two states, which is desirable property functioning switch. Calculations ...

Rotation-tunneling spectra of two common fluoroalcohols, i.e., 2,2,2-trifluoroethanol (TFE) and 2,2,3,3,3-pentafluoropropanol (PFP), were recorded using chirped pulse Fourier transform microwave spectrometers in the 2–6 8–12 GHz ranges. monosubstituted 13C isotopologues TFE OD isotopologue PFP assigned fitted for first time. The torsional potential energy scan transition state calculations perf...