Effect of pyridine on zinc phthalocyanine studied by density functional theory calculations and infrared absorption spectroscopy

Synthesis and characterization of azaborepin radicals in solid neon through boron-mediated C–N bond cleavage of pyridine

“…These assignments align well with the infrared absorption spectra of pyridine in a neon matrix and pyridine derivatives in the gas phase. [45][46][47] The absorption bands of group B are attributed to various vibrational modes of the Z 2 -(1,4) p adduct B(C 5 H 5 N). Six bands were detected at 1131.1, 1010.4, 891.2, 858.2, 796.4, and 789.6 cm À1 .…”

“…These assignments align well with the infrared absorption spectra of pyridine in a neon matrix and pyridine derivatives in the gas phase. 45–47…”

Effects of central aluminum on spectroscopic properties of hexadeca fluorinated phthalocyanine

“…Theoretical calculations of planar geometry for the free-metal and aluminum fluorinated phthalocyanine was found. However, the optimized geometry structure that performed in the ground state by DFT method with B3LYP functional using 6-31G(d,p) for F16Pc and 6-31G for AlF16Pc as a basis set, which corresponding with true minimum on the potential energy surface have been confirmed by an absence of the imaginary values for vibrational frequencies calculated [23]. The convergence of optimization was reach when the total energy and forces convergence are less than 1×10 -8 a.u and 1×10 -3 a.u, respectively.…”