Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion.
The molecular geometry and the normal modes properties of coronene are investigated by means of DFT(B3LYP) and restricted/Hartree-Fock calculations utilizing basis sets of triple zeta+polarization quality. The interpretation of the infrared and Raman spectra of coronene, especially in solid state, is critically revised. The phantom bands in the solid state, previously not understood, are readily assigned after considering a minute out-of-plane molecular distortion from D(6h) to C(2h).
Todorov
Petar D
PD
Chemical Biology and Organic Chemistry, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands.
Jenneskens
Leonardus W
LW
van Lenthe
Joop H
JH
D008958:Models, Molecular; D015394:Molecular Structure; D011083:Polycyclic Compounds / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013816:Thermodynamics
D011083:Polycyclic Compounds; C012256:coronene