Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach
Date
2015Author
Sayin, KorayKaraka, Duran
Karakus, Nihat
Sayin, Tuba Alagoz
Zaim, Zinet
Kariper, Sultan Erkan
Metadata
Show full item recordAbstract
Computational studies were carried out on three Zn(II) and three Ni(II) complexes, namely [NiL1(phen)(2)], [ZnL1(phen)(2)], [NiL2(phen)(2)], [ZnL2(phen)(2)], [NiL3(phen)(2)] and [ZnL3(phen)(2)]. These complexes were synthesized in 2014 by Raman and Mahalalcshmi. Optimized structures of the studied complexes were calculated. IR and UV Vis spectra were calculated and examined in detail. Additionally, non-linear optical (NLO) properties and natural electron configurations of the metal atoms were investigated 'using some quantum chemical parameters and natural bond orbital (NBO) analysis. (C) 2015 Elsevier Ltd. All rights reserved.
Source
POLYHEDRONVolume
90Collections
- Makale Koleksiyonu [5200]
- Makale Koleksiyonu [5745]
- Öksüz Yayınlar Koleksiyonu - WoS [6162]