Autor: |
Jai Kishan Ojha, Gaddam Ramesh, Byru Venkatram Reddy |
Jazyk: |
angličtina |
Rok vydání: |
2023 |
Předmět: |
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Zdroj: |
Chemical Physics Impact, Vol 7, Iss , Pp 100280- (2023) |
Druh dokumentu: |
article |
ISSN: |
2667-0224 |
DOI: |
10.1016/j.chphi.2023.100280 |
Popis: |
This study explores the structural, molecular and electronic properties of the pentamethyl benzene (PMB) using quantum chemical calculations employing DFT/ B3LYP/6–311++G(d,p) level of theory. Structural parameters, HOMO-LUMO energies, chemical reactivity descriptors and molecular electrostatic potential (MEP) were evaluated from the optimized molecular geometry. The computed small band gap energy, correlated with the UV–visible spectrum, demonstrates that the test molecule has good biological activity. NLO activity of the molecule was also studied by evaluating dipole moment and first order hyperpolarizability values. Intra-molecular charge transfer, donor-acceptor transitions and stabilizations energies were determined from the analyses of natural bond orbital (NBO) and natural population. 1H and 13C chemical shifts were computed from the simulated NMR spectrum following GIAO approach in DMSO‑d6 solvent at the same level of DFT. Furthermore, thermodynamic parameters and rotational constants were also calculated for this molecule. |
Databáze: |
Directory of Open Access Journals |
Externí odkaz: |
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