Method/Basis Set Investigation and Spectral Studies for Oximato-Bridged trans-Platinum(II) Dimer Used as Anticancer Drug

Koray SAYİN; Duran KARAKAS

Makale detayları

Method/Basis Set Investigation and Spectral Studies for Oximato-Bridged trans-Platinum(II) Dimer Used as Anticancer Drug

Yazarlar:

Koray SAYİN | Duran KARAKAS

Yayıncı:

Tokat Gaziosmanpasa University

Dergi:

Journal of New Results in Science 2015 Vol.4 Issue 8, pp.1-12

Belge Tipi:

Makale

Yayın Tarihi:

5/2015

Belge Dili:

İngilizce

Document ID (Org No.):

2000490045

Sıklık:

Üç Yıllık

pISSN:

1304-7981

Özet:

 

– Optimized molecular structure and vibrational spectra of oximatobridged platinum(II) complex are investigated with different methods (HF, MP2, pure and hybrid DFT functions) and basis sets (CEP-4G, CEP-31G, CEP121G, LANL2DZ, LANL2MB, SDD). Correlation coefficients of bond lengths and angles, CPU computational time and vibrational frequencies were used to determine the best method and basis set. The results show that HF/CEP-31G and MP2/CEP-31G are the best levels for optimized molecular structure and vibrational spectra, respectively. The UV-VIS and 1H-NMR spectra of mentioned complex are calculated by using HF/CEP-31G level. The active sites of this complex are determined by using molecular electrostatic potential (MEP) map.

Makale detayları

Method/Basis Set Investigation and Spectral Studies for Oximato-Bridged trans-Platinum(II) Dimer Used as Anticancer Drug

Yazarlar: Koray SAYİN | Duran KARAKAS

Yayıncı: Tokat Gaziosmanpasa University

Dergi: Journal of New Results in Science 2015 Vol.4 Issue 8, pp.1-12

Belge Tipi: Makale

Yayın Tarihi: 5/2015

Belge Dili: İngilizce

Document ID (Org No.): 2000490045

Sıklık: Üç Yıllık

pISSN: 1304-7981

Sayı

Yazarlar:

Koray SAYİN | Duran KARAKAS

Yayıncı:

Tokat Gaziosmanpasa University

Dergi:

Journal of New Results in Science 2015 Vol.4 Issue 8, pp.1-12

Belge Tipi:

Makale

Yayın Tarihi:

5/2015

Belge Dili:

İngilizce

Document ID (Org No.):

2000490045

Sıklık:

Üç Yıllık

pISSN:

1304-7981