1H NMR Spectroscopy of the New Xalapa Molecule

Proton nuclear magnetic resonance (¹H NMR) is the application of nuclear magnetic resonance in NMR spectroscopy with respect to ¹H within the molecules of a substance, in order to determine the structure of its molecules. The work focused on determining the ¹H NMR spectrum of the molecule here called Xalapa, in homage of the city of Xalapa, the capital city of the Mexican state of Veracruz and the name of the surrounding municipality. The ¹H NMR spectrum was obtained via computational methods ab initio Restricted Hartree Fock. Optimization of molecular structure via UFF, followed by PM3, RHF/EPR-II and RHF/STO-6G, thus obtaining a stable structure, in STP, NMR via the GIAO (Gauge-Independent Atomic Orbital) method. The IUPAC name of the molecule was obtained, whose composition is C: 81.7%; H: 7.1%; N: 3.4%; O: 7.8%, formula weight: 411.53536 g, and molecular formula: C₂₈H₂₉NO₂. Limitations our study has so far been limited to computational simulation via quantum mechanics (QM) an applied theory. Our results and calculations are compatible with the theory of QM, but their physical experimental verification depends on experimental data that should be laboratory for experimental biochemical.

Keywords:Hartree-Fock method; ¹H NMR spectroscopy; Xalapa; UFF; PM3; EPR-II; GIAO Methods