DFT Based Quantum Chemical Descriptors of 1-Substituted THβC, DHβC, βC Derivatives

Goncagul SERDAROGLU; Mustafa ELIK

doi:https://doi.org/10.17776/csj.349241

Makale detayları

DFT Based Quantum Chemical Descriptors of 1-Substituted THβC, DHβC, βC Derivatives

Yazarlar:

Goncagul SERDAROGLU | Mustafa ELIK

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Cumhuriyet Science Journal 2017 Vol.38 Issue 4, pp.647-660

Belge Tipi:

Makale

Yayın Tarihi:

12/2017

Belge Dili:

İngilizce

Document ID (Org No.):

2000920893

DOI:

https://doi.org/10.17776/csj.349241

Anahtar kelimeler:

Özet:

 


This research has
focused on the chemical reactivity behavior of N-1 substituted βCCM derivatives
which are isolated from natural or synthetically sources. These compounds as
antitumor agents have an important role in human cancer cell lines as well as antiviral,
antimalarial activity and so on. Geometry optimizations have been conducted by
using DFT method with several basis sets and in 10 different solvent
environments. The Isodensity version of Polarized Continuum Model has been used
to evaluate the solvent effect on chemical stability and its related
properties. We can suggest that global reactivity descriptors can be used to
get the relationship between aromaticity and chemical behavior: the structure
unit 2 and its corresponding substituted structures are the most stable
structures thermodynamically because these structures are more aromatic than
those of the others. The electrostatic potential value on the
electron density surface have changed in following order: 2A (-9.696e-2)
< 0A (-9.689e-2) < 1A
(-9.343e-2) of each
molecule including anthracene 9-yl substituted and have changed as 2 (-0.128)
< 0 (-0.123) < 1 (-0.114) for corresponding
non-substituted structures, at 6311++g(d,p) basis set in water phase. Hopefully,
this paper will provide the useful information on evaluation or explanation of
chemical properties of the antitumor agents used in cancer treatment.  

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Makale detayları

DFT Based Quantum Chemical Descriptors of 1-Substituted THβC, DHβC, βC Derivatives

Yazarlar:

Goncagul SERDAROGLU | Mustafa ELIK

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Cumhuriyet Science Journal 2017 Vol.38 Issue 4, pp.647-660

Belge Tipi:

Makale

Yayın Tarihi:

12/2017

Belge Dili:

İngilizce

Document ID (Org No.):

2000920893

DOI:

https://doi.org/10.17776/csj.349241

Küresel sertlik

elektrofiliklik

kimyasal potansiyel

çözücü etkisi

substituent etkisi

Sayı

Makale detayları

DFT Based Quantum Chemical Descriptors of 1-Substituted THβC, DHβC, βC Derivatives

Yazarlar: Goncagul SERDAROGLU | Mustafa ELIK

Ana Başlıklar: Astronomi ve ilgili bilimler

Dergi: Cumhuriyet Science Journal 2017 Vol.38 Issue 4, pp.647-660

Belge Tipi: Makale

Yayın Tarihi: 12/2017

Belge Dili: İngilizce

Document ID (Org No.): 2000920893

DOI: https://doi.org/10.17776/csj.349241

Küresel sertlik

elektrofiliklik

kimyasal potansiyel

çözücü etkisi

substituent etkisi

Sayı

Yazarlar:

Goncagul SERDAROGLU | Mustafa ELIK

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Cumhuriyet Science Journal 2017 Vol.38 Issue 4, pp.647-660

Belge Tipi:

Makale

Yayın Tarihi:

12/2017

Belge Dili:

İngilizce

Document ID (Org No.):

2000920893

DOI:

https://doi.org/10.17776/csj.349241