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Reaching for [6] n SiC‐cyclacenes and [6] n SiC‐acenes: A DFT approach
Author(s) -
Mirza Behrooz,
SoleimaniAmiri Somayeh,
Mirza Maziar
Publication year - 2018
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3754
Subject(s) - chemistry , computational chemistry
Density functional theory (DFT) calculations introduced triplet ground states for [6] n SiC‐cyclacenes and ‐acenes with alternate silabenzene rings including silicon atoms in 2 opposite edges ( n = 6, 8, 10, 12). The singlet‐triplet energy gap (ΔE (S‐T) ), binding energy per atom (BE/n), and NBO calculation with very small band gap (ΔE LUMO‐HOMO ) confirmed the triplet ground states. In contrast to polyacenes, the singlet [6] n SiC‐cyclacenes displayed more stability improvement than triplets, through n increasing. This may open the way for synthesis of larger stable [6] n SiC‐cyclacenes. The ΔE (S‐T) , BE/n, and the strain energy through homodesmic equations indicated more stability for larger [6] n SiC‐cyclacenes, which was more noticeable in singlet states. Cyclacenes and acenes with high conductivity and full point charge were introduced as suitable candidates for hydrogen storage.