Ditiyofosfatların Bir Türevinin Elektronik ve Termodinamik Özellikleri

Yıl 2019, Cilt: 9 Sayı: 2, 780 - 789, 01.06.2019

Alpaslan Bayrakdar

https://doi.org/10.21597/jist.442911

Öz

Bu çalışmada, ditiyofosfat moleküllerinin bir türevi olan [+HN(C2H5)3][CH3CHOC6H3(CF3)2)(CH3OC6H4)PS2-] molekülünün taban durumu termodinamik özellikleri (Isı kapasitesi, Entropi, Entalpi Gibbs ve Thermal enerji) ve öncü moleküler orbitalleri kuantum kimyasal hesaplama tekniklerinden olan yoğunluk fonksiyonel teorisi (DFT) B3LYP ve Hartree-Fock (HF) metodlarıyla, 6-31G(d) baz seti kullanılarak incelenmiştir. Bunlara ek olarak bileşiğin öncü moleküler orbitalleri analiz edilmiştir. Bileşiğe ait elektrostatik potansiyel yüzey haritası kullanılarak, bileşiğin aktivitesi ve yük yoğunluğu incelenmiştir.

Anahtar Kelimeler

DFT, ditiyofosfat, HF, homo, lumo

Electronic and Thermodynamic Properties of a Derivative of Dithiophosphonates

Öz

In this work, thermodynamic properties (Heat capacity, Entropies, Enthalpy, Gibbs free and Thermal energy) and frontier (HOMO, LUMO) molecular orbitals of a derivative dithiophosphonates molecule which is [+HN(C2H5)3][CH3CHOC6H3(CF3)2)(CH3OC6H4)PS2-] in the ground state were calculated by using the quantum chemical calculation method such as density functional theory (DFT) employing B3LYP and HF levels with the 6-31G(d) basis set. In addition, the frontier molecular orbitals analysis of the molecule were researched using computational methods. Properties about the charge density distribution of the title compound and its chemical reactivity has been investigated with mapping molecular electrostatic potential surface.

Anahtar Kelimeler

DFT, dithiophosphonates, HF, homo, lumo

Kaynakça

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