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    Computational study on the structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo?C-Ph)]2+ and [L(CO)2Mo?C-Ph)]+ carbyne complexes
    (2021) Zaim, Zinet; Karakaş, Duran
    The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo?C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] and [L(CO)2Mo?C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) borate] carbyne complexes were investigated by quantum chemical calculations. The carbyne complexes were optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra and NMR spectra were computationally obtained. Environment geometry of the molybdenum atom was predicted to be distorted octahedral. Mulliken atomic charges, molecular electrostatic potential maps, molecular orbital energy diagrams and frontier orbital contour diagrams were calculated and interpreted to estimate the electronic properties of the complexes. In order to predict the molecular properties of complexes, some electronic structure descriptors were calculated and discussed. The thermal stability of the complexes was investigated. Thermochemical parameters of the complexes were found to increase with increasing temperature. Metal-carbyne bond dissociation energies of complex (1) and complex (2) were calculated as 955 and 912 K, respectively.
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    Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness
    (DergiPark, 2018) Zaim, Zinet; Sayın, Tuba Alagöz; Sayın, Koray; Karakaş, Duran
    Chemical hardness of 62 molecules are calculated at different 18 levels. No imaginargy frequency is observed in optimization results for each level. Correlation between experimental and calculated hardness values are investigated. To analyze this investigation, correlation coefficient and scale factor are calculated for each level. As a results, HF method is better in calculation of chemical hardness and moleculer orbital energy than B3LYP and MP2 methods. © 2021. All Rights Reserved.
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    Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach
    (PERGAMON-ELSEVIER SCIENCE LTD, 2015) Sayin, Koray; Karaka, Duran; Karakus, Nihat; Sayin, Tuba Alagoz; Zaim, Zinet; Kariper, Sultan Erkan
    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.
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    [Tp(CO)2Mo?C-Ph)]2+ ve [L(CO)2Mo?C-Ph)]+ alkilidin komplekslerinin hesaplamalı kimya ile incelenmesi
    (Sivas Cumhuriyet Üniversitesi, 2019) Zaim, Zinet; Karakaş, Duran
    Bu çalışmada, varsayımsal [Tp(CO)2Mo?C-Ph)]2+ [Tp=hidrido tris(pirazolil) borat] ve [L(CO)2Mo?C-Ph)]+ [L=hidrido 2-fenoksi bis(pirazolil) borat] alkilidin komplekslerinin moleküler özellikleri kuantum kimyasal hesaplamalar yoluyla araştırıldı. Kompleksler çeşitli sıcaklıklarda DFT/B3LYP/LANL2DZ/6-31G(d) seviyesinde optimize edildi. Sıcaklık artışıyla kararlılığın azaldığı bulundu. Yapısal parametreler, titreşim spektrumları, elektronik spektrumları ve NMR spektrumlarından molekülerin bozuk oktahedral geometride olduğu öngörüldü. Komplekslerin elektronik yapılarını tahmin etmek için Mulliken ve NBO yük analizleri, moleküler elektrostatik potansiyel haritaları, moleküler orbital enerji diyagramları ve öncü orbitallerin kontur diyagramları hesaplandı ve yorumlandı. Komplekslerin moleküler özelliklerini öngörmek için bazı elektronik yapı tanımlayıcıları hesaplandı ve tartışıldı.