Nalazite se na CroRIS probnoj okolini. Ovdje evidentirani podaci neće biti pohranjeni u Informacijskom sustavu znanosti RH. Ako je ovo greška, CroRIS produkcijskoj okolini moguće je pristupi putem poveznice www.croris.hr
izvor podataka: crosbi

The study of secondary effects in vibrational and hydrogen bonding properties of 2-and 3-ethynylpyridine and ethynylbenzene by IR spectroscopy (CROSBI ID 214134)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Vojta, Danijela ; Matanović, Ivana ; Kovačević, Goran ; Baranović, Goran The study of secondary effects in vibrational and hydrogen bonding properties of 2-and 3-ethynylpyridine and ethynylbenzene by IR spectroscopy // Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 132 (2014), 215-224. doi: 10.1016/j.saa.2014.04.166

Podaci o odgovornosti

Vojta, Danijela ; Matanović, Ivana ; Kovačević, Goran ; Baranović, Goran

engleski

The study of secondary effects in vibrational and hydrogen bonding properties of 2-and 3-ethynylpyridine and ethynylbenzene by IR spectroscopy

Weak hydrogen bonds formed by 2- and 3-ethynylpyridine and ethynylbenzene with trimethylphosphate and phenol were characterized by IR spectroscopy and DFT calculations (B3LYP/6-311++G(d, p)). The structure and stability of ethynylpyridines and ethynylbenzene in the gas phase and in the complexes with trimethylphosphate and phenol are discussed in terms of geometry and electronic charge redistribution. Anharmonic effects are taken into account when calculating vibrational wavenumbers of these systems what lead to partial improvement of agreement with experiment. The changes in the electronic charge distribution are behind the frequency shifts of the C≡C stretching in opposite direction depending on the role the ethyne molecule has in a hydrogen bonded complex ( =+9 cm-1 in trimethylphosphate complexes, =-3 cm-1 in phenol complexes). The association constants were determined by keeping the concentrations of proton donors approximately constant and low enough to avoid self-association and the proton acceptors were present in excess. The values obtained for the association constants and enthalpy changes in C2Cl4 (for trimethylphosphate complexes K≈ 0.5–1.0 mol-1 dm3 and ≈ 6-8 kJ mol-1, for phenol complexes K≈ 20-40 mol-1 dm3 and ≈17—22 kJ kJ mol-1) are in good agreement with literature data.

Ethynylpyridine; Ethynylbenzene; Hydrogen bonding; IR wavenumber shifts; Anharmonic wavenumbers

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

Podaci o izdanju

132

2014.

215-224

objavljeno

1386-1425

10.1016/j.saa.2014.04.166

Povezanost rada

Kemija

Poveznice
Indeksiranost