Molecular Structure, Thermal, Electronic and Reactivity Propargyl 2-bromoisobutyrate: A Complete Quantum Chemical Study

Year 2022, , 113 - 122, 31.01.2022

Seda Hekim , Mustafa Ersin Pekdemir

https://doi.org/10.31202/ecjse.949128

Abstract

To predict reactivity and reactive sites on the propargyl 2-bromoisobutyrate molecule, a number of global and local reactivity descriptors have been computed. All calculations have been made through a computational study based on density functional theory (DFT/B3LYP) using a basis set LanL2DZ. The stability of the molecule has been investigated using the natural bond orbital (NBO) analysis. The electronic properties such as HOMO-LUMO energies were determined, and the thermodynamic properties of the title compound were also studied. The electron density-based local reactivity descriptors such as the Fukui functions were calculated to explain the chemical selectivity or reactivity site in the molecule.

Keywords

propargyl 2-bromoisobutyrate, DFT, NBO, B3LYP, LanL2DZ basis set, HOMO and LUMO orbital energies

Propargil 2-bromoizobütiratın Moleküler Yapısı, Termal, Elektronik ve Reaktivitesi: Tam Bir Kuantum Kimyasal Çalışması

Abstract

Propargil 2 bromoizobutirat molekülü üzerindeki reaktiviteyi ve reaktif bölgeleri tahmin etmek için bir dizi global ve lokal reaktivite tanımlayıcısı hesaplanmıştır. Tüm hesaplamalar, LanL2DZ temel seti kullanılarak yoğunluk fonksiyonel teorisine (DFT/B3LYP) dayalı hesaplamalı çalışma yoluyla yapılmıştır. Molekülün stabilitesi, doğal bağ orbitali (NBO) analizi kullanılarak araştırılmıştır. HOMO-LUMO enerjileri gibi elektronik özellikler belirlendi ve ayrıca başlıktaki bileşiğin termodinamik özellikleri de incelendi. Fukui fonksiyonları gibi elektron yoğunluğuna dayalı lokal reaktivite tanımlayıcıları, moleküldeki kimyasal seçiciliği veya reaktivite bölgesini açıklamak için hesaplandı.

Keywords

Propargil 2-izobutirat, DFT, NBO, B3LYP, LanL2DZ baz seti, HOMO ve LUMO orbital enerjileri

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