The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...

The comprehension of structural behaviors in double perovskites is crucial for their functional optimization, especially when applying external regulations. Here, to inquire about potential structures with better magnetic performance, high-pressure phase transformation perovskite Ba2SmBiO6 was first investigated up 50 GPa via situ x-ray diffraction and Raman spectroscopy. A pressure-induced tra...

In this work, the structural, electronic, and vibrational properties of L-asparagine were studied using Raman spectroscopy density functional theory (DFT) calculations. The molecular geometry zwitterionic (ZWASN) was optimized based on B3LYP/6-311++G(d,p) basis set. Intramolecular H-bonding in analyzed surfaces electrostatic potential (MEP), quantum atoms molecules (QTAIM), reduced gradient (RD...

The rates of oxidation of ferrocene derivatives by brominated molecules R-Br (CBr3CN, CBr4, CBr3NO2, CBr3COCBr3, CBr3CONH2, CBr3F, and CBr3H) were consistent with the predictions of the outer-sphere dissociative electron-transfer theory. The similar redox-reactions of the R-Br electrophiles with the typical halogen-bond acceptors tetramethyl-p-phenylenediamine (TMPD) or iodide were much faster ...

EPR hyperfine coupling constants of dinitrobenzoic acid anion radicals were calculated by using (DFT) with the use B3LYP functional at LanL2DZ, LanL2MB, EPR-II, EPR-III, 6-31+G(d) and 6-31++ G(d,p) basis sets. It was found that LanL2DZ is best set from correlation graphs between theoretical experimental results. Thus, in this set, structures formed spectra distributions spin density all determi...

Many chemical concepts can be well defined in the context of quantum theories. Examples are electronegativity scale Mulliken and Jaffé hard soft acids bases concept Pearson. The sound theoretical basis allows for a systematic definition such concepts. However, while they often used to describe compare processes terms reactivity, their predictive power remains unclear. In this work, we elaborate...

En este trabajo, se presenta un estudio sistemático de las propiedades estructurales y electrónicas cúmulos bimetálicos Pt6−nIrn donde n = [0 – 6] usando la metodología B3LYP/LanL2DZ en el contexto teoría los funcionales densidad (TFD). Las estructuras puros Pt6 e Ir6 muestran arreglos tridimensionales altamente estables con multiplicidades (μ) entre 7 13. El cúmulo puro más estable adopta una ...

In this work, we call the attention to ambiguity found in literature when labeling vibrations and molecular orbitals as B1 B2 for molecules belonging C2v point group as, example, water molecule. A survey of several books some articles shows that comes from a long time ago persists today, being source misunderstanding waste students teachers. It means that, case groups Cnv, Dn, Dnh (n = 2, 4, 6)...