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

Bu çalışmada B6-nCnHn (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 (Eg) 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 Eg 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.

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

In this study, the structural and energetic properties of B6-nCnHn (n=0-6) series wereinvestigated 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 (Eg) and binding energy (Eb) have beeninvestigated at the B3LYP/6-311++G** level of theory and discussed for the most stable isomers. Chargedistribution and nucleus independent chemical shift (NICS) analysis were also performed. B2C4H4 andC6H6 series are the most stable among considered series by calculating ionization potentials (IPs),electron affinities (EAs) and Eg. The benzene-like structure is found to be the most stable isomer for n=5(BC5H5), and it can be as aromatic as benzene.

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