Raman spectra of tetraoxa[8]circulenes. p-dinaphthalenodiphenylenotetrafuran and its tetraalkyl derivatives (DFT study and experiment)

TY - JOUR

T1 - Raman spectra of tetraoxa[8]circulenes. p-dinaphthalenodiphenylenotetrafuran and its tetraalkyl derivatives (DFT study and experiment)

AU - Minaeva, V.A.

AU - Minaev, B.F.

AU - Baryshnikov, G.V.

AU - Romeyko, O.N.

AU - Pittelkow, Michael

PY - 2012/11

Y1 - 2012/11

N2 - The equilibrium molecular geometry, harmonic vibrational frequencies, and Raman band intensities were calculated by the density functional theory B3LYP method with the 6-31G(d) basis set for tetraoxa[8]circulenes p-dinaphthalenodiphenylenotetrafuran (p-2B2N) and p-dinaphthaleno-2,3,10,11-tetraethyldiphenylenotetrafuran (p-2B2N4R, R = C 2H 5) whose molecules belong to D 2h and D 2 point group symmetry. All bands in the measured Raman spectrum of p-dinaphthaleno-2,3,10,11-tetraundecyldiphenylenotetrafuran (p-2B2N4R, R = n-C 11H 23) were assigned based on quantum-chemical calculations of the frequencies and normal vibration modes of the molecule. A comparison of the calculated vibrational spectra with those from the experiment made it possible to assign reliably all observed bands in the Raman spectrum. Results of quantum-chemical calculations were in good agreement with the experimental data.

AB - The equilibrium molecular geometry, harmonic vibrational frequencies, and Raman band intensities were calculated by the density functional theory B3LYP method with the 6-31G(d) basis set for tetraoxa[8]circulenes p-dinaphthalenodiphenylenotetrafuran (p-2B2N) and p-dinaphthaleno-2,3,10,11-tetraethyldiphenylenotetrafuran (p-2B2N4R, R = C 2H 5) whose molecules belong to D 2h and D 2 point group symmetry. All bands in the measured Raman spectrum of p-dinaphthaleno-2,3,10,11-tetraundecyldiphenylenotetrafuran (p-2B2N4R, R = n-C 11H 23) were assigned based on quantum-chemical calculations of the frequencies and normal vibration modes of the molecule. A comparison of the calculated vibrational spectra with those from the experiment made it possible to assign reliably all observed bands in the Raman spectrum. Results of quantum-chemical calculations were in good agreement with the experimental data.

U2 - 10.1007/s10812-012-9659-2

DO - 10.1007/s10812-012-9659-2

M3 - Journal article

SN - 0021-9037

VL - 79

SP - 695

EP - 707

JO - Journal of Applied Spectroscopy

JF - Journal of Applied Spectroscopy

IS - 5

ER -