Computed Properties of C8H8O2. Authors Safi, ZS; Wazzan, N in WILEY published article about in [Safi, Zaki S.] Al Azhar Univ Gaza, Fac Sci, Chem Dept, Gaza, Palestine; [Wazzan, Nuha] King Abdulaziz Univ, Fac Sci, Chem Dept, Jeddah, Saudi Arabia in 2021, Cited 57. The Name is 4-Methoxybenzaldehyde. Through research, I have a further understanding and discovery of 123-11-5
This study presents the benchmark calculations of proton affinities (PAs) and gas-phase basicities (GBs) of 8-para substituted benzaldehyde compounds using the multilevel model chemistries (G3B3 and G4), density-functional quantum model (B3LYP) and ab initio model (MP2). The results show that the computed properties are strongly correlated with the available experimental data. The PAs and the GBs of other eight para-substituted benzaldehyde compounds, for which the experimental data does not currently exist, have been calculated using G3B3 and B3LYP methods. The correlations between the experimental PAs and GBs with the computed properties such as PA, GB, chemical properties (bond lengths, electron density and delta H-1 NMR chemical shift) of the investigated benzaldehydes have been studied and statistically analyzed. The influence of the substituted groups has been discussed in terms of inductive effect and electron donating and electron withdrawing effect. The results obtained show that the chemical properties of the benzaldehyde compounds are controlled by the strong coupling between the -CHO group and the nature of the para-substituent groups through the benzene ring as a conducting linkage.
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Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles