Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method

Koray SAYİN; Duran KARAKAS

Article Details

Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method

Authors:

Koray SAYİN | Duran KARAKAS

Publisher:

Tokat Gaziosmanpasa University

Journal:

Journal of New Results in Science 2013 Vol.2 Issue 2, pp.47-53

Document Type:

Article

Publication Date:

1/2013

Document Language:

English

Document ID (Org No.):

2000490162

Frequency:

Tri-annual

pISSN:

1304-7981

Abstract:

 

– Nickel (II) complexes of ortho-naphthaquinone semicarbazone and thiosemicarbazone were studied theoretically. [Ni(NQSC)2] (1) and [Ni(NQTS)2] (2) complexes were synthesized and geometric parameters, vibrational frequencies and UV-VIS spectrum of mentioned complexes were obtained by Afrasiabi et al. in 2005 [1]. In this study, geometric parameters, vibrational spectrum, Transition Character (TC) analysis and UV-VIS spectrum were calculated as theoretically.

Article Details

Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method

Authors: Koray SAYİN | Duran KARAKAS

Publisher: Tokat Gaziosmanpasa University

Journal: Journal of New Results in Science 2013 Vol.2 Issue 2, pp.47-53

Document Type: Article

Publication Date: 1/2013

Document Language: English

Document ID (Org No.): 2000490162

Frequency: Tri-annual

pISSN: 1304-7981

Issues

Authors:

Koray SAYİN | Duran KARAKAS

Publisher:

Tokat Gaziosmanpasa University

Journal:

Journal of New Results in Science 2013 Vol.2 Issue 2, pp.47-53

Document Type:

Article

Publication Date:

1/2013

Document Language:

English

Document ID (Org No.):

2000490162

Frequency:

Tri-annual

pISSN:

1304-7981