ABSTRACT A series of novel 5-substituted 2-[2-(pyridyl)ethenyl]-1,3,4-oxadiazoles were efficiently synthesized by cyclocondensation of the appropriate 3-(pyridyl)acrylohydrazides with triethyl orthoesters in the presence of glacial acetic acid. The products were identified by means of spectroscopic methods and their pKA ionization constants were determined. The influence of substituents on the ...

2014 This paper deals with the calculation of rotation-vibration energy levels of CO2 using "effective normal coordinates". The formula giving the diagonal matrix elements of the transformed Hamiltonian in terms of quantum numbers and spectroscopic constants can be written in a form simpler than the one previously published and more convenient for the solution of the inverse problem. J. Phys. F...

The N = 7 ← 6 to 11 ← 10 pure rotational transitions of CCH, X2Σ+, were measured in the laboratory between 611 and 961 GHz. The radical was produced in a dc glow discharge of a mixture of helium and acetylene. The electron spin-rotation splitting was resolved. The new line frequencies were fit together with previously published data, providing greatly improved spectroscopic constants, such as B...

Two laser spectroscopic investigations were performed on the CS–XS (1,0) and (0,0) bands of CO. In the first experiment, using 2 / 1 resonance-enhanced multiphoton ionization, information on highly excited rotational states up to J É 50 was obtained. In the second experiment, application of a narrow-band VUV laser provided highly accurate absolute calibrations. Molecular constants for CO, CO, C...

The molecular docking computer program SANDOCK was used to screen small molecule three-dimensional databases in the hunt for novel FKBP inhibitors. Spectroscopic measurements confirmed binding of over 20 compounds to the target protein, some with dissociation constants in the low micromolar range. The discovery that FK506 binding protein is a steroid binding protein may be of wider biological s...

We calculate accurate potential energy curves for HeO(-), NeO(-), and ArO(-), including the full counterpoise correction and allowing for spin-orbit effects. Comparison with previous curves is presented, where these are available. The three curves, (2)Sigma(12) (+), (2)Pi(12), and (2)Pi(32), are used to derive spectroscopic constants and to calculate the transport coefficients for O(-) moving i...

Rotationally-resolved spectra of the m16 band of 1,3,5-trioxane, centered near 1177 cm 1, have been obtained via cavity ringdown spectroscopy using a continuous-wave external-cavity quantum cascade laser and a slit expansion nozzle. 219 transitions were identified and fitted to determine the excited state rotational constants for this band. In addition to fundamental interest, these data could ...

We assign the 2v(3) ? v(3) absorption transitions seen in a double-resonance pump-probe experiment. We compare the observed frequencies with those derived by calculating the 2v(3) rovibrational energy levels, using spectroscopic constants resulting from a 3v(3) analysis. Some features in the multiple-photon v(3) absorption spectrum of SF(6) can be attributed to two-photon transitions to 2v(3).

ATCUN (amino terminal Cu(II) and Ni(II) binding) motifs chelate ions strongly. However, the impact of phosphorylation neighboring residues on such complexation has not been elucidated. The copper(II) dissociation constants original phosphorylated peptides from human histatin-1 serum albumin were compared using spectroscopic methods. Phosphorylation markedly weakened binding. Thus, these results...

Abstract We obtained accurate vibrational frequencies, rotational constants, and vertical transition energy for AlNH 2 (X 1 A ) HAlNH(X A′) isomers using ab initio calculations at various levels of theory. These two are potential candidates astronomical observation. HAlNH thermodynamically stable, with Al-NH HAl-NH bond dissociation energies predicted to be 4.39 3.60 eV, respectively. The chara...