A DFT Study on Orga nic–Inorg anic Hybrid Compound by NMR in Gasa nd Solven ts

As it is well known, Nuclear Magnetic Resonance (NMR) che mical shift s ( ) are closely relevant to under standing the electronic structure in a molecule. An intra- or intermol ecular hydrogen bondin g will result in a decre ase in dia magnetic shi elding around the hydrogen nucleu s [۱, ۲]. The PCM procedure, one of the most w idely used continuum d ielectric methods [۳] is applied to study the sol vent effects on electronic structures. When usin g the PCM model and t he DFT-based model, potential curves for ele ctron emiss ion can be obtained for all possib le direction s [۴]. Inorganic compound can be introduc ed as ligand for organ ic as interm olecular complex. We investigate d ۱,۲,۴,۵-Te trazine- Sulphurous Acid (۱:۲) (T ۲SA) Complex by NM R tools (Fig ۱. a) . T۲SA complex is a type o f the intermolecular co mplex between one arom atic compound and tw o sulphurou s acid that stabilized by hydrogen bonds. We will report th e NMR shielding for T۲SA Complex in two solvents w ith the dielectric consta nt ranging from ۱.۰۰ to ۴۶.۷۰.

کلیدواژه ها:

Hydro gen Bonding ، NMR Stu dy ، Solvent Effect ، Hybrid Compou nd.