A combined experimental and computational studies of 3, 3, 6, 6-Tetramethyl-9-(4-Methoxyphenyl)3, 4, 6, 7, 9, 10 hexahydroacridine-1, 8-dione. (19th March 2019)

• Record Type: Journal Article
• Authors: Gupta, Ujval; Uppal, Anshul; Kant, Rajni; Khajuria, Yugal
• Is Part Of: Molecular physics. Volume 117:Number 6(2019)
• Page Start: 746
• Page End: 758
• Publication Date: 2019-03-19
• Subjects: FTIR -- density functional theory (DFT) -- UV–Vis -- NBO -- TGA; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2018.1540804
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: In this work, we have recorded the Fourier Transform Infrared (FTIR) and Ultra-Violet Visible (UV–Vis) spectra of 3, 3, 6, 6-Tetramethyl-9-(4-Methoxyphenyl)3, 4, 6, 7, 9, 10 hexahydroacridine-1, 8-dione (C24 H29 NO3 ) in the spectral range 4000–400 cm −1 and 190–1400 nm, respectively. The thermo gravimetric (TG) analysis of the compound has been performed to check the thermal stability of the compound. The molecular geometry and complete vibrational spectra in the ground state are calculated by Hartree Fock (HF) and Density Functional Theory (DFT) using6-311G(d, p) basis set. The calculated vibrational harmonic frequencies are scaled using a proper scale factor, yielding a good agreement with the experimental data. Stability of the molecule arising from hyperconjugative interactions, charge delocalisation has been studied using natural bond orbital analysis (NBO). Mulliken charges, MEP mapping and temperature dependence on the thermodynamic properties in the optimised ground state have been calculated. UV–Visible spectrum of the molecule was calculated by using TD-DFT approach and the results were compared with the experimental one. We have calculated the several molecular parameters like ionisation potential, electron affinity, global hardness, electron chemical potential, electronegativity and global electrophilicity based on HOMO and LUMO energy values calculated at B3LYP/6-311G(d, p) level of theory. The calculated optimised structural parameters and vibrational wavenumbers are found to be in good agreement with the experimental results. GRAPHICAL ABSTRACT: