Temperature dependence of thermal motion in crystalline naphthalene

Abstract

Single-crystal data for naphthalene have been measured at five temperatures between 90 and 240 K. Positional and thermal parameters for C and H atoms at each temperature were refined by conventional least-squares techniques. The effect of varying the weighting scheme was examined. Contributions of internal molecular modes to the motions of the atoms turn out to be important. They were estimated for the C atoms at each temperature from a standard force field and subtracted from the experimental U~/ values. The corrected UiTs were then analysed to determine rigid-body translational and librational tensors for the naphthalene molecule. The absolute magnitudes and temperature dependence of these quantities have been compared with values calculated from atom-atom potentials and from spectroscopic data.

Noncovalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals

“…44 On the other hand, empirical dispersion corrections, such 59 anthracene (ANTCEN09), 60 tetracene (TETCEN01), 61 and pentacene (PENCEN04). 62 The dimer geometry of crystalline hexacene was extracted from the recently reported crystal structure in Ref.…”

Large uniaxial negative thermal expansion in pentacene due to steric hindrance

“…Crystallographic data for naphthalene, anthracene, and tetracene were taken from the literature. [12][13][14][15] The thermal expansion was calculated from the change of the unit cell parameters with temperature. As the various acenes crystallize in different, nonorthogonal unit cells, a direct comparison of the unit cell parameters is of limited value.…”

First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals

“…S8 Equilibrium volumes of benzene, naphthalene, and anthracene crystals calculated using the pure PBE and the PBE-lg methods. The pressures were calculated at the corrected experimental volumes at 0 K. C 10 H 8 neutron (Capelli et al 2006) C 10 H 8 x-ray (Oddershede et al 2004) C 10 H 8 x-ray (Brock et al 1982) C 10 H 8 x-ray (Cruickshank 1957) C 10 H 8 x-ray (Chanh et al 1972) C 10 H 8 x-ray (Pomomarev et al 1976) C 10 D 8 neutron (Baharie et al 1982) parabolic fit of Baharie's data a naphthalene P2 1 /a S10 Lattice parameters and volume of naphthalene crystal (P2 1 /a) as functions of temperature. The solid lines are parabolic fits to Baharie's neutron measurement on perdeuturated naphthalene (C 10 D 8 ) S10-1 .…”