Simulation of carbon-13 nuclear magnetic resonance spectra of linear cyclic aromatic compounds

Simulation of carbon-13 nuclear magnetic resonance spectra of polycyclic aromatic compounds

“…Correspondingly, none of the three models made use of a charge parameters. A similar result was obtained in our initial study focusing on benzenes, naphthalenes, and anthracenes (10). The inclusion of information about the it system is critical in obtaining good models for the bridging atoms.…”

“…Additionally, a set of 11 compounds spanning an additional seven ring backbones were selected for use in evaluating the computed models. Two structures (1 and 34) from our previous study (10) of smaller ring compounds were included (one in model development and one in model evaluation) in order to verify that the computed models were also compatible with smaller ring systems. The complete set of benzenes, naphthalenes, and anthracenes studied previously was not combined with the current set of compounds due to software limits on the total number of atoms that can be studied together.…”

“…The polycyclic aromatic hydrocarbons used in this study represent significantly more varied and complex aromatic carbon environments than were used in the previous modeling study (10). The diversity in the structures may be in part responsible for the lack of precision in the models for the group II and III atoms.…”

“…in the design of new structural parameters for use in modeling chemical shifts in aromatic systems. In an initial study, a set of models was developed to predict chemical shifts in substituted benzenes, naphthalenes, and anthracenes to an accuracy of 0.5 ppm (10). In the work presented here, chemical shift modeling capabilities for aromatic systems are enhanced significantly to include 31 different ring system backbones.…”

Analytical spectroscopy and structure of biomolecules using an ab initio computational method

“…In addition, computational methods have found an increasingly important role in analytical chemistry more generally. [22][23][24][25][26][27] There are several classes of molecules that are being studied rather extensively because of their potent biological activity and pharmaceutical importance. These include various derivatives of catechol, indole and phenyl compounds.…”