Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook

Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook

Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-para-C6H4X clusters was explored at CAM-B3LYP/6-311G(d,p) level of theory. Selected substitutions were NH2, OH, Me, H, Cl, SiH3, CN, NC, NO2. Vertical ionization potential and vertical electron affini...

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Bibliographic Details
Main Authors: Reza Ghiasi, Rose Tale, Vahid Daneshdoost
Format: Article
Language:English
Published: Elsevier 2025-03-01
Series:Results in Chemistry
Subjects:
C@Al12 cluster
Substituent effect
Polarizability
Hyperpolarizability
NMR
Vibrational spectrum
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715625001080

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http://www.sciencedirect.com/science/article/pii/S2211715625001080

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