Kar, Tapas published the artcileSite Preferences of Carboyxl Groups on the Periphery of Graphene and Their Characteristic IR Spectra, Application In Synthesis of 36428-96-3, the main research area is site preference carboyxl group periphery graphene IR spectrum.
Energetics of carboxyl groups at the periphery of a graphene sheet are studied using d. functional theory (B3LYP) with a 6-31G* basis set, augmented with diffuse functions on O. Corner sites are energetically preferred followed by zigzag edges, and armchair edges are least stable. The energy and geometry of each is attributed to a competition between π-conjugation and steric repulsion factors. Vibrational analyses reveal certain features that are characteristic of each site location, which may help in the assignment of exptl. spectra of graphene and other polycyclic aromatic hydrocarbons. For example, zigzag sites typically lead to an intense C=O stretching band that occurs below 1700 cm-1, quite uncommon for the carboxyl group.
Journal of Physical Chemistry C published new progress about Ab initio methods. 36428-96-3 belongs to class chlorides-buliding-blocks, name is Pyrene-2-carboxylic acid, and the molecular formula is C17H10O2, Application In Synthesis of 36428-96-3.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics