1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach
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ORIGINAL RESEARCH
1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach Ilona Radkowska1
· Piotr Bragiel1
Received: 3 September 2020 / Accepted: 30 October 2020 © The Author(s) 2020
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 anticorrosion 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. Keywords NLO · Substituent effect · DFT · MFMS components · Corrosion inhibition
Introduction 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]; however, despite their good mechanical properties, they are very similar to other “common” materials acting only as building blocks. Thereby, the concept of introduction of extra functionalities of such materials has been proposed—in this way, materials could be more efficient (e.g., like the addition of self-cleaning property to a
Ilona Radkowska
[email protected]; [email protected] 1
Faculty of Science and Technology, Jan Dlugosz University, Czestochowa, Poland
construction built with a composite material)—through the approach of multifunctional material systems. Multifunctional material systems (MFMS) are dedicated to exhibit additional functions (as energy accumulation, sensing, and others) apart from their primary functions associated with the mechanical properties as i.e. strength and stiffness [43, 65]. They are classified into multifunctional materials (MFM), multifunctional composites (MFC), and multifunctional st
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