QUANTUM CHEMICAL STUDY FOR AMINE DERIVATIVES

Fatma KANDEMİRLİ

Makale detayları

QUANTUM CHEMICAL STUDY FOR AMINE DERIVATIVES

Yazarlar:

Fatma KANDEMİRLİ

Yayıncı:

Fevzullah TEMURTAŞ

Dergi:

Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.23-23

Belge Tipi:

Makale

Yayın Tarihi:

7/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000407296

pISSN:

1305-8614

Özet:

 

When a corrosion inhibitor is added to a liquid or gas, the corrosion rate of a metalor an
 alloy decreases. The efficiency of an organic inhibitor depends of the chemical structure so,
 electronic properties of the inhibitor. The organic acid inhibitor generally contains oxygen, nitrogen
 and/or sulfur and so they are adsorbed on the metallic surface blocking the active corrosion sites.
 In this study, the correlation between inhibition efficiency and descriptor variables such as the
 highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy
 (ELUMO), the energy gap between EHOMO and ELUMO, global hardness (),softness (), chemical
 potential (), electronegativity (), Global Electrophilicity (ω), dipole moments (DM), molecular
 volume (MV), sum of the total negative charge (TNC), and sum of electronic and zero-point energies
 (SEZPE) obtained from the quantum chemical calculation using B3LYP/6-311++G(2d,2p), and CBSAPNO
 methods were evaluated and the result showed that the theoretical data obtained are in good
 agreement with the experimental inhibition.

Makale detayları

QUANTUM CHEMICAL STUDY FOR AMINE DERIVATIVES

Yazarlar: Fatma KANDEMİRLİ

Yayıncı: Fevzullah TEMURTAŞ

Dergi: Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.23-23

Belge Tipi: Makale

Yayın Tarihi: 7/2016

Belge Dili: Türkçe

Document ID (Org No.): 2000407296

pISSN: 1305-8614

Sayı

Yazarlar:

Fatma KANDEMİRLİ

Yayıncı:

Fevzullah TEMURTAŞ

Dergi:

Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.23-23

Belge Tipi:

Makale

Yayın Tarihi:

7/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000407296

pISSN:

1305-8614