NMR shifts for polycyclic aromatic hydrocarbons from first-principles

Abstract

We present first-principles, density-functional theory calculations of the NMR chemical shifts for polycyclic aromatic hydrocarbons, starting with benzene and increasing sizes up to the one- and two-dimensional infinite limits of graphene ribbons and sheets. Our calculations are performed using a combination of the recently developed theory of orbital magnetization in solids, and a novel approach to NMR calculations where chemical shifts are obtained from the derivative of the orbital magnetization with respect to a microscopic, localized magnetic dipole. Using these methods we study on equal footing the ${}^1$H and ${}^{13}$C shifts in benzene, pyrene, coronene, in naphthalene, anthracene, naphthacene, and pentacene, and finally in graphene, graphite, and an infinite graphene ribbon. Our results show very good agreement with experiments and allow us to characterize the trends for the chemical shifts as a function of system size.

References in corpus (8)

• All-electron magnetic response with pseudopotentials: NMR chemical shifts
• Orbital magnetization in periodic insulators
• Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
• Ab-initio theory of NMR chemical shifts in solids and liquids
• Quantum Theory of Orbital Magnetization and its Generalization to Interacting Systems
• Nonlocal pseudopotentials and magnetic fields
• Spin and orbital magnetic response in metals: susceptibility and NMR shifts
• Orbital magnetization and Chern number in a supercell framework: Single k-point formula

Cited by in corpus (7)

• Theory of Orbital Magnetization in Solids
• Wannier-based calculation of the orbital magnetization in crystals
• NMR study of small molecule adsorption in MOF-74-Mg
• An ab-initio converse NMR approach for pseudopotentials
• Theory of orbital magnetization in disordered systems
• Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons
• First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals