Pressure dependence of crystal structure and molecular packing in anthracene

Abstract

Anthracene molecular crystal has been investigated up to a pressure of 10.5 GPa at room temperature using variable shape variable size Monte Carlo simulations in isothermal-isobaric ensemble. We have reported various structural quantities such as, cell parameters and unit cell volume as a function of pressure and compared with the experimental results (J. Chem. Phys. 119, 1078Phys. 119, (2003). The pressure dependence of angles θ, δ and χ which describe the relative packing of molecules in the crystal has been calculated. We report that anthracene molecular crystal does not exhibit any first order phase transition up to a pressure of 10.5 GPa which is consistent with the experimental observations by Oehzelt et al. (Phys. Rev. B66, 174104(2002)). The calculated equation of state (EOS) has been fitted to Murnaghan-type EOS with good agreement. The calculated bulk modulus and the pressure derivative of bulk modulus are 8.2 GPa and 8.9 respectively which are in agreement with the experimentally calculated values.

A new parameter for classification of polycyclic aromatic hydrocarbon crystalline motifs: a Hirshfeld surface investigation

“…This slight change in q is similar to that in other oligoacenes which produce more efficiently packed structures as a result of increased pressure. 10,20 In addition, the p value of the high pressure structure is greater than 25.88 . As a result of the overall static nature of the structure with respect to pressure and the large value of p , the high pressure motif assignment remains HB.…”

Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes

“…Many attempts at modeling the acene family have been made, with an aim to understand the lattice dynamics, optical properties, etc. [refs − and many more]. In regard to the present study, the high pressure exploration of 3A–5A , is one of the most relevant: In this investigation quasi harmonic lattice dynamics (QHLD) using classical potentials were combined with Raman spectroscopy and X-ray experiments to understand the pressure response of unit cell dimensions and the vibrational modes.…”

Polycyclic Aromatic Ketones – A Crystallographic and Theoretical Study of Acetyl Anthracenes

“…The T-and D-type configurations are often observed in small aromatic compounds [Dahl, 1994] and proteins [Hunter et al, 1991]. The crystal structure of the parent anthracene (AN) has been studied [Brock & Dunitz, 1990;Sinclair et al, 1950;Murugan & Jha, 2009]. It crystallizes in the monoclinic space group P2 1 /a.…”