STRUCTURAL AND ELECTRONIC PROPERTIES OF B6-nCnHn (n=0-6) SERIES UPON THE SUBSTITUTION OF BORON ATOMS BY THE C-H GROUPS: A DENSITY FUNCTIONAL THEORY STUDY

Year 2019, Volume: 7 Issue: 2, 467 - 477, 01.06.2019

İskender Muz

https://doi.org/10.15317/Scitech.2019.212

Abstract

In this study, the structural and energetic properties of B_6-nC_nH_n
(n=0-6) series were investigated using Density Functional Theory (DFT)
approach. Adiabatic ionization potential (AIP), vertical ionization potential
(VIP), adiabatic electron affinity (AEA), vertical electron affinity (VEA),
vertical detachment energy (VDE), HOMO-LUMO energy gap (E_g) and
binding energy (E_b) have been investigated at the B3LYP/6-311++G**
level of theory and discussed for the most stable isomers. Charge distribution
and nucleus independent chemical shift (NICS) analysis were also
performed.  B₂C₄H₄
and C₆H₆ series are the most stable among considered
series by calculating ionization potentials (IPs), electron affinities (EAs)
and E_g. The benzene-like structure is found to be the most stable
isomer for n=5 (BC₅H₅), and it can be as aromatic as
benzene.

Keywords

Aromaticity, Carboranes, Density Functional Theory (DFT), Electronic structure, Stability

C-H Grupları ile Bor Atomlarının Yer Değiştirmesi Sonucunda B6-nCnHn (n=0-6) Serilerinin Yapısal ve Elektronik Özellikleri: Bir Yoğunluk Fonksiyonel Teori Çalışması

Abstract

Bu
çalışmada B_6-nC_nH_n
(n=0-6) serilerinin yapısal ve enerji özellikleri yoğunluk fonksiyonel teorisi
kullanılarak araştırıldı. Adyabatik iyonizasyon potansiyeli (AIP), doğrudan
iyonizasyon potansiyeli (VIP), adyabatik elektron ilgisi (AEA), doğrudan
elektron ilgisi (VEA), doğrudan ayrılma enerjisi (VDE), HOMO-LUMO enerji aralığı
(E_g) ve bağlanma enerjisi B3LYP/6-311++G** teori seviyesinde incelendi
ve en kararlı izomerler tartışıldı. Yük dağılımı ve çekirdekten bağımsız kimyasal
kayma analizleri de gerçekleştirildi. B₂C₄H₄
and C₆H₆ serileri IP, EA ve E_g hesaplamaları
sonucunda en kararlı seriler olarak bulunmuştur. Benzen tipi yapı BC₅H₅
(n=5) serisi için en kararlı isomer olarak bulunmuştur ve bu yapı benzen kadar
aromatik olabilir.

Keywords

Aromatiklik, Elektronik yapı, Kararlılık, Karboranlar, Yoğunluk Fonksiyonel Teorisi

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