NMR spectral parameters of open- and closed-shell graphene nanoflakes: Orbital and hyperfine contributions

Unexpected NMR shieldings of sp- and sp2-hybridized carbon atoms in graphyne systems

“…In addition, the NMR shielding constants are quite sensitive to the local molecular structure around the nucleus and thus can reveal both the bonding arrangements as well as interesting local electronic properties. The 13 C NMR has been shown to be a useful tool for studying of different carbon allotropes, such as disordered carbon 13,14 or graphene [14][15][16][17][18] and its different spin states 17,18 .…”

“…13 C NMR has been shown to be a useful tool for studying different carbon allotropes, such as disordered carbon 13,14 or graphene 14–18 and its different spin states. 17,18…”

“…13 C NMR has been shown to be a useful tool for studying different carbon allotropes, such as disordered carbon 13,14 or graphene [14][15][16][17][18] and its different spin states. 17,18 In this work we calculate NMR shielding for seven different graphyne systems shown in Fig. 1 both for periodic models and for finite models.…”

Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

“…There is an increasing interest 1–7 on open-shell graphene structures ( i.e. , nanometer-sized flat graphene nanoforms such as nanoflakes, nanoislands, etc. )…”

“…There is an increasing interest [1][2][3][4][5][6][7] on open-shell graphene structures (i.e., nanometer-sized flat graphene nanoforms such as nanoflakes, nanoislands, etc.) with tailored edges and sizes, due to several factors, namely: (i) the dependence of total and local magnetism on the particular topology (e.g.…”