Abstract
Increasing research interests have been paid to developing efficient multifunctional material systems (MFMS) by using various composite materials, owing to their useful properties and good stability. Here, we systematically studied 1-naphthols, especially how the type and position of a substituent influence the reactivity and properties, using different electron-directing groups. During computations, important preparation guidelines for thiol derivatives of 1-naphthol were obtained. It is very interesting to note that some molecules could exhibit intramolecular O–H–O interactions. Careful theoretical investigation reveals that all the tested compounds are stable and the molecules with substituents in positions 4 and 8 are the least reactive. It is also worth noting that for the stability and polarizability tensor values, it is more favorable when both substituents are in the same benzene ring. Among tested 1-naphthols, the greatest values of alpha, beta, and gamma are more than 5, 60, and 110 times better respectively, than in the urea molecule; the change of electron-withdrawing group (EWG) to electron-donating group (EDG) increases NLO effects. This study provided a new scope of 1-naphthols applicability by using them as anti-corrosion materials and as very good materials for NLO devices due to the high stability of the aromatic structure coupled with polarity given by the substituents. Also, the understanding of IR vibrations for more complex organic compounds with thiol substituent has been improved.
Highlights
The composite materials are widely used in different areas of interest [59] including commercial implementations which is related to the possibility of obtaining the extreme properties which cannot be achieved by monolith bulk materials [23]; despite their good mechanical properties, they are very similar to other “common” materials acting only as building blocks
They are classified into multifunctional materials (MFM), multifunctional composites (MFC), and multifunctional structures (MFS) subgroups
electron-donating group (EDG) has a crucial influence on the stability of molecules; it was found that more stable are molecules having a substituent in the same benzene ring as the hydroxyl group; for the same substituent position, higher values of Egap are given by EDG rather than electron-withdrawing group (EWG)
Summary
The composite materials are widely used in different areas of interest [59] including commercial implementations which is related to the possibility of obtaining the extreme properties which cannot be achieved by monolith bulk materials [23]; despite their good mechanical properties, they are very similar to other “common” materials acting only as building blocks. The influence of the position and type of the substituent is considered, based on two different substituent types: electron-withdrawing (EWG) and electron-donating (EDG) groups, both having a moderate magnitude of EDG/EWG effect Both types of EDG/EWG groups are studied for all possible positions in the aromatic ring to perform the analysis of their influence on the geometry of the aromatic ring, and determine the relative energies, reactivity descriptors for the prediction of the reactivity of each type of compound and substituent position. In this way, some predictions concerning an ability of corrosion protection and other applications associated with reactivity are performed. The urea molecule symmetry was chosen as C2 as the most stable [56]
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