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

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Bibliographic Details
Title: Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook
Authors: Reza Ghiasi, Rose Tale, Vahid Daneshdoost
Source: Results in Chemistry, Vol 14, Iss , Pp 102125- (2025)
Publisher Information: Elsevier, 2025.
Publication Year: 2025
Collection: LCC:Chemistry
Subject Terms: C@Al12 cluster, Substituent effect, Polarizability, Hyperpolarizability, NMR, Vibrational spectrum, Chemistry, QD1-999
Description: 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 affinity of these molecules were computed. Frontier orbitals energy values and HOMO-LUMO gap of these clusters were evaluated. Substituent effect on the Al-CPh and AlH bond distances were indicated. These computed parameters revealed good linear correlations with Hammett's constants. Dipole moment, polarizability and first hyperpolarizability values were reported. Electronic effect of substituents on the chemical shift values of bonded C and H atoms to Al were illustrated. Most intensity vibrational mode of the studied cluster was determined.
Document Type: article
File Description: electronic resource
Language: English
ISSN: 2211-7156
Relation: http://www.sciencedirect.com/science/article/pii/S2211715625001080; https://doaj.org/toc/2211-7156
DOI: 10.1016/j.rechem.2025.102125
Access URL: https://doaj.org/article/7130d5c8f4cf4609be03c5110e311d04
Accession Number: edsdoj.7130d5c8f4cf4609be03c5110e311d04
Database: Directory of Open Access Journals
Description
Abstract: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 affinity of these molecules were computed. Frontier orbitals energy values and HOMO-LUMO gap of these clusters were evaluated. Substituent effect on the Al-CPh and AlH bond distances were indicated. These computed parameters revealed good linear correlations with Hammett's constants. Dipole moment, polarizability and first hyperpolarizability values were reported. Electronic effect of substituents on the chemical shift values of bonded C and H atoms to Al were illustrated. Most intensity vibrational mode of the studied cluster was determined.
ISSN:22117156
DOI:10.1016/j.rechem.2025.102125