Molecular Dynamics simulations of liquid isoquinoline as a function of temperature

► Molecular Dynamics simulations of liquid isoquinoline between 300 and 365 K are done. ► Dependence on temperature of 13C T1 NMR relaxation time is calculated. ► A small non-Arrhenius behavior is found for translational and rotational diffusion. ► Comparison with liquid quinoline shows similarities but no clear break temperature.