Theoretical Study of Structural and Electronic Properties in ۲-imino Methyl phenol: Exchange , correlation energy and NBO analysis

Imines are a functional group or chemical compound with a carbon-nitrogen double bond. An amine can be processed through increasing nucleophilic substitution reaction of a ketone or aldehyde with ammonia or an amine leading to formation of a hemiaminal -C (OH) (NHR)-. This hemiaminal converts to an imine with losing water. The imines synthesis reaction is as an equilibrium reaction. Imines are used in chemical and pharmaceutical industries. in this study Exchange and Correlation energies of ۲-imino methyl phenol with the formula of C۷H۷NO are calculated by using the DFT methods with ۳-۲۱G, ۶-۳۱G , ۶-۳۱۱G and ۶-۲۱G basis sets.the optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian ۰۹ program . A mathematical equation of second grade was exploited for the correlation and exchange energy with the number of primitives. The Natural Bonding Orbital (NBO) analysis were performed on the C۷H۷NO at the B۳LYP/ ۶-۳۱G level of theory . The chemical reactivity of the C۷H۷NO have been investigated at B۳LYP/۶-۳۱G(d) level of theory .The band gap energy, total energy (E), chemical hardness (η),electronic chemical potential (μ), and Global electrophilicity index (ω), ionization potential (IP) and electron affinity (EA) for the C۷H۷NO have been calculated for the chemical activity of the above molecules.

کلیدواژه ها:

DFT Calculation ، ۲-imino methyl phenol (C۷H۷ON) ، Primitive ، NBO analyses ، Exchange and Correlation Energy