INTERACTION BETWEEN THE SURFACE METAL ATOMS AND ORGANIC ADSORBENT: A MOLECULAR MODELING STUDY PART I: GAS-PHASE QUANTUM CHEMISTRY CALCULATIONS OF ORGANIC ADSORBENT

Özcan M.

Conference of the International Journal of Arts & Sciences, Rome, Italy, 15 - 18 November 2016, pp.227-228

  • Publication Type: Conference Paper / Summary Text
  • City: Rome
  • Country: Italy
  • Page Numbers: pp.227-228
  • Çukurova University Affiliated: Yes

Abstract

his work presents the results of gas-phase quantum chemistry calculations for 2-[(2- hydroxybenzylidine) amino] pyridin-3-ol (hbap), for which calculations were carried out at the B3LYP/6-311++G(d,p) level using the Gaussian 03W program [1]. The reactivity and selectivity of hbap molecule were scrutinized with respect to the global parameters; electronegativity, hardness, softness and the local ones; Fukui function, local softness.