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Correlation Between Experimental and DFT/GIAO Computed 13C NMR Chemical Shifts. A Theoretical Study on Pentacyclic Terpenoids (fernenes)

Borkowski, Eduardo Jorge; Suvire, Fernando D.; Enriz, Ricardo Daniel (Elsevier Science, 2010-08)

The 13C chemical shifts of 15 pentacyclic terpenoids (fernenes) are compared to predicted 13C NMR chemical shifts obtained via empirically scaled GIAO shieldings. We report that accurate (rms error approx. 1.5 ppm) predictions ...

Endohedral Plumbaspherenes of the Group 9 Metals: Synthesis, Structure and Properties of the [M@Pb12]3− (M=Co, Rh, Ir) Ions

Li A.-M.; Wang Y.; Downing D.O.; Chen F.; Zavalij P.; Muñoz-Castro A.; Eichhorn B.W. (Wiley-VCH Verlag, 2020)

Fulfilling the 2(N+1)2 Hirsch rule in smaller hollow fullerenes. Evaluation of long-range magnetic behavior and NMR patterns of C28, C284−, C24N4, and C28H4

Muñoz-Castro A. (John Wiley and Sons Inc., 2018)

H-1 chemical shifts in NMR. Part 24 - proton chemical shifts in some gem-difunctional compounds: 3-endo- and 3-exo-substituted norbornanones

Gauze, GF; Basso, EA; Campos, MG; Rittner, R; Abraham, RJ (John Wiley & Sons LtdChichesterInglaterra, 2006)

Computational Study of 13C NMR Chemical Shift Anisotropy Patterns in C20H10 and [C20H10]4-. Insights into Their Variation upon Planarization and Formation of Concentric Aromatic Species in the Smaller Isolated-Pentagon Structural Motif

Muñoz-Castro A.; Caimanque-Aguilar W.; Morales-Verdejo C. (American Chemical Society, 2017)

Computational study of c-13 nmr chemical shift anisotropy patterns in c20h10 and [c20h10](4-). Insights into their variation upon planarization and formation of concentric aromatic species in the smaller isolated-pentagon structural motif

Autor desconocido (2017)

Corannulene, C20H10, exhibits a concave surface in the ground state that is able to experience a bowl-to-bowl inversion through a planar conformation. Such a structure is the smaller example resembling an isolated-pentagon ...

C50Cl10, a planar aromatic fullerene. Computational study of 13C-NMR chemical shift anisotropy patterns and aromatic properties

Miralrio A.; Sansores L.E.; King B.; Muñoz-Castro A. (Royal Society of Chemistry, 2018)

On the 13C-NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d-C36 fullerene

Guajardo‐Maturana, Raul; Rodríguez-Kessler, Peter L.; MacLeod‐Carey, Desmond; Muñoz‐Castro, Álvaro (John Wiley and Sons Inc., 2020-09-05)

The NMR characterization of small C36 hollow fullerene exposes a stable cage with structural features based on its strained curved π-surface in a D6h-symmetry. Our results indicate that planar-like aromatic properties of ...

Computational study of c-13 nmr chemical shift anisotropy patterns in c20h10 and [c20h10](4-). Insights into their variation upon planarization and formation of concentric aromatic species in the smaller isolated-pentagon structural motifJournal of Physical Chemistry A

Muñoz-Castro, Álvaro Rafael; Caimanque-Aguilar, Wilson; Morales-Verdejo, Cesar (2018)

Substituent effects in the C-13 NMR chemical shifts of alpha-mono-substituted acetonitriles

Reis, AKCA; Rittner, R (Pergamon-elsevier Science LtdOxfordInglaterra, 2007)