TY - JOUR

T1 - X-ray single crystal, DFT, IR and Raman study of 4,5-bis(N,N-di(2- hydroxyethyl)iminomethyl)acridine (BHIA)

AU - Solovyeva, E.V.

AU - Myund, L.A.

AU - Starova, G.L.

AU - Dem'Yanchuk, E.M.

AU - Makarov, A.A.

AU - Denisova, A.S.

PY - 2014

Y1 - 2014

N2 - A new acridine derivative, 4,5-bis(N,N-di(2-hydroxyethyl)iminomethyl) acridine (BHIA), having high selective characteristics of the quantum fluorescence yield towards cadmium cations is studied in this work by X-ray single crystal and vibrational spectroscopy methods. X-ray single crystal analysis revealed that aliphatic substitutes joined to the acridine fragment in BHIA molecule are asymmetric. Non-equivalence of their hydroxyethyl groups occurs due to formation of intermolecular hydrogen bonds. To carry out the assignment of IR and Raman spectra of BHIA the calculations of optimized geometries and vibrational spectra are made on the basis of the density functional theory (DFT). The calculated geometrical parameters and vibrational spectra are in agreement with the experimental data. The assignment performed for 400-1800 cm-1 region shows that the vibrations from all fragments of BHIA molecule are presented in the IR spectrum while the vibrations with only main contribution of acridine fragment are observed

AB - A new acridine derivative, 4,5-bis(N,N-di(2-hydroxyethyl)iminomethyl) acridine (BHIA), having high selective characteristics of the quantum fluorescence yield towards cadmium cations is studied in this work by X-ray single crystal and vibrational spectroscopy methods. X-ray single crystal analysis revealed that aliphatic substitutes joined to the acridine fragment in BHIA molecule are asymmetric. Non-equivalence of their hydroxyethyl groups occurs due to formation of intermolecular hydrogen bonds. To carry out the assignment of IR and Raman spectra of BHIA the calculations of optimized geometries and vibrational spectra are made on the basis of the density functional theory (DFT). The calculated geometrical parameters and vibrational spectra are in agreement with the experimental data. The assignment performed for 400-1800 cm-1 region shows that the vibrations from all fragments of BHIA molecule are presented in the IR spectrum while the vibrations with only main contribution of acridine fragment are observed

KW - 4,5-Acridine derivative

KW - DFT calculations

KW - Intermolecular hydrogen bonds

KW - IR and Raman spectra assignment

KW - X-ray structural analysis

U2 - 10.1016/j.molstruc.2014.01.067

DO - 10.1016/j.molstruc.2014.01.067

M3 - Article

VL - 1063

SP - 235

EP - 245

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1

ER -