We have studied the Fourier Transform Infrared (FT-IR) and the Fourier transform Raman (FT-Raman) spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT) with a B3LYP/6-31G (d, p) level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental ...

Application of topological properties and graph theory to benzenoid hydrocarbons allowed us to construct an effective approach interpreting ring current formation in molecules when exposed to an external magnetic field. Transformation of unexcited canonical structures for molecules of 34 benzenoid hydrocarbons into circuit structures and then to directed circuit structures allowed us to define ...

We study the solvent-induced frequency shifts of the OH-stretching mode of 1-naphthol and 2-naphthol in nonpolar/weakly polar solvents, subject to electronic excitation, with ultrafast UV/mid-infrared pump-probe spectroscopy and theoretical modeling based on Pullin's perturbative treatment of vibrational solvatochromic effects. The model is parametrized at the density functional theory (DFT) le...

Raman and FTIR spectra of naphthalene and its cation have been systematically analyzed using ab-initio and density functional theory calculations. The optimized geometries, harmonic vibrational wave numbers and intensity of vibrational bands of naphthalene and its cation were calculated invoking different basis sets up to HF/6-311++G** and B3LYP/6311++G** level. Vibrational assignments have bee...

In regard to the worldwide interest in synthesis and application of stable carbenes, DFT calculations (B3LYP/6-311++G**//B3LYP/6-31+G* levels) are employed to reach at a series of phenyl carbenes. The singlet-triplet energy separations (ΔES-T), HOMO–LUMO energy gaps (ΔEHOMO-LUMO), as well as philicity indices (N and ω) and basicity of these carbenes are compared and contrasted with the synthesi...

The structures of core-links Al(13) (C-Al(13)) and flat-Al(13) (F-Al(13)) complexes in aqueous solution have been investigated using density functional theory (DFT) at the level of B3LYP/6-31G(d). The present work focuses on the following three aspects: (1) C-Al(13)(9+) was optimized with the consideration of solvent effect and the (27)Al NMR chemical shifts using Hartree Fock GIAO and B3LYP GI...

High level Density Functional Theory (DFT) using B3LYP/6-311++G(2df,2p)//6-311+G(d,p) calculations on the relative stabilities and structures of the neutral, protonated and deprotonated isorhodanine tautomeric forms are reported in the gas phase and solution. Gas phase and solution B3LYP calculations predict that the oxo/thione tautomer is the most stable one in all cases. Comparison of the gas...

A series of tetraphenylporphyrins appended at the β-pyrrolic position with an ethynylphenylene- or ethynylpyridine-substituent have been subjected to spectroscopic and density functional theory (DFT) analyses. The mean absolute deviation between corresponding experimental and DFT-derived vibrational spectra is up to 10.2 cm(-1), suggesting that the DFT B3LYP/6-31G(d) method provides an accurate...

A well-known effect of amines, and also of water, on detonation characteristics of nitromethane (Nm) is discussed from the point of view of the published knowledge about the study of initiation reactivity of this nitro paraffin. It is documented that bimolecular and higher interactions during the initiation of Nm are impossible. The most widespread concepts of the primary steps of this initiati...

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...