Structural, electronic, vibrational and optical properties of all 23 isolated-pentagon rule isomers of C58N2 azafullerene; a DFT study

For C 50 N 10 molecule, four structural isomers including 3 structures with chain nitrogen atoms on a fullerene buckyball pole (NP-isomers) and one isomer with separated nitrogen atoms (SN-isomer) have been studied using the density functional theory method. All isomers have been studied with and without symmetric constraints, and the symmetry in uence on the structure and stability of each isomer has been investigated. Although the studied NP structures have lower stability than the SN-isomer, but some reasons (such as their more all-carbon hexagonal rings, breaking some of their N − N bonds for relative opening of the cage and creating bigger rings in order to getting rid from the unfavorable strain, as well as decreasing the N − N lone-pair repulsions) lead to the reasonable stability of these structures with the bonded nitrogen atoms. The results of atomization energy and vibrational frequency calculations indicate that isomers with the bonded nitrogen atoms have acceptable thermodynamic stabilities and do not decompose into their constituent components. Investigation on the structural parameters demonstrates important roles of the number of all-carbon hexagonal rings, the number of N-N junction, and the molecule symmetry in the stability of the structures with the bonded nitrogen atoms. Study on the electronic and optical properties indicate that the target structures exhibit interesting properties to be proper candidates for donor-acceptor pairs, fabrication of optical instruments, and application in molecular electronics.

show abstract

Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties

Nekoei

Haghgoo

Hamzekhani

2023

J Mol Model

View full text Add to dashboard Cite

show abstract

Investigating the effect of electrostatic field on electronic structures of C58N2 molecules from SCC-DFTB simulations

Jin,

Li,

Wei

et al. 2023

Chemical Physics Letters

View full text Add to dashboard Cite

Fully conjugated azacorannulene dimer as large diaza[80]fullerene fragment

et al. 2022

View full text Add to dashboard Cite

A fully conjugated azacorannulene dimer with a large π-surface (76π system) was successfully synthesized from a fully conjugated bifunctional polycyclic aromatic azomethine ylide. This molecule represents an example of diaza[80]fullerene (C78N2) fragment molecule bearing two internal nitrogen atoms. X-ray crystallography analysis shows its boat-shaped structure with two terminal azacorannulenes bent in the same direction. The molecular shape leads to unique selective association with a dumbbell-shaped C60 dimer (C120) over C60 through shape recognition. Owing to its large π-surface and a narrow HOMO–LUMO gap, the azacorannulene dimer exhibits red fluorescence with a quantum yield of up to 31%. The utilization of the fully conjugated bifunctional azomethine ylide is a powerful method for the bottom-up synthesis of large multiazafullerene fragments, providing a step towards the selective total synthesis of multiazafullerenes.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Structural, electronic, vibrational and optical properties of all 23 isolated-pentagon rule isomers of C58N2 azafullerene; a DFT study

Cited by 3 publications

References 62 publications

Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties

Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties

Investigating the effect of electrostatic field on electronic structures of C58N2 molecules from SCC-DFTB simulations

Fully conjugated azacorannulene dimer as large diaza[80]fullerene fragment

Contact Info

Product

Resources

About