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SETSCI - Volume 3 (2018)
ISAS2018-Winter - 2nd International Symposium on Innovative Approaches in Scientific Studies, Samsun, Turkey, Nov 30, 2018

Chemical Activity Studies with Density Functional Theory
Zeynep Demircioğlu1*, Orhan Büyükgüngör2, Cem Cüneyt Ersanlı3
1Sinop University, Sinop, Turkey
2Ondokuz Mayıs University, Samsun, Turkey
3Sinop University, Sinop, Turkey
* Corresponding author:
Published Date: 2019-01-14   |   Page (s): 695-697   |    209     11

ABSTRACT Density functional theory (DFT) is a computational quantum mechanical modelling method used
in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body
systems, in particular atoms, molecules, and the condensed phases. DFT has been very popular for survey the electrophilic and
nucleophilic nature of the molecules. The local and global chemical chemical descriptions are identify the electrophilic and
nucleophilic nature of the studied molecule well. The global chemical descriptors which are the HOMO-LUMO energy, energy
gap (ΔE), ionization potential (I), the electron affinity (A), absolute electronegativity (χ), electrophilicity index (w), the
absolute hardness (η) and softness (s) determine the chemical reactivity, kinetic stability, softness and hardness stability of the
studied molecule. Also, local chemical activity parameters are determined with Fukui function analysis and molecular
electrostatic potential. This study includes theoretical studies with DFT method which was given a complete description of the
molecular and chemical activity of electrophilic and nucleophilic nature with local & global chemical activity calculations
which which cannot be examined by experimental ways.  
KEYWORDS Electrophilic & Nucleophilic Nature, hardness & softness parameters, local & global chemical activity
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