Contribution of environment polarity effects on the nonlinear hyperpolarizability and linear optical characteristics of some phenothiazines

Solvents as complex environments can induce considerable effects on the physical, chemical, and biological properties of solute molecules. In this work, solvent polarity sensitive characteristics of phenothiazines were studied by using spectroscopic technique. In this case, the interactional behavior of selected samples was investigated by Kamlet-Abboud-Taft and Catalan models. Moreover, the results from the spectroscopic technique provide a proper condition for providing a new method for investigation of environment polarity effects on the molecular first and second order hyperpolarizability. According to the results, solute�solvent specific and nonspecific interactions with different contributions tend to modify the value of molecular hyperpolarizability. In this case, the studies on the contribution of various molecular interactions can indicate some advantages such as decreasing the complexity of investigations on the environment polarity effects on the molecular hyperpolarizability and provide an effective method for controlling molecular first and second order hyperpolarizability. Therefore, the results can give useful information about the capability of selected samples for various applications in optics. © 2021 Elsevier B.V

Study of the variation of intra/intermolecular interactions and configuration of a group of Enone anticancer drugs as a result of solvation

During the last decade, the naturally occurring yellow Enone has drawn considerable attention due to its wide applications in biological, medical and pharmaceutical phenomena. The properties of molecular surrounding media can modify its various properties. In this work, spectral properties of three Enone derivatives were studied in various solvents by spectroscopic and theoretical techniques. As expected, the results show that photo-physical behavior of the Enone solutes depends strongly on the solvent�solute interactions and the nature of the solvent, along with different attached groups on the solute structures. In order to investigate the solvent�solute interactions and media effect on spectral variations, linear solvation energy relationships suggested by Kamlet�Abboud�Taft and Catalán parameters, were used. It was observed that the excited state dipole moments of Enone drugs are higher than those in the ground state, which increase the probability of charge transfer mechanism. The experimental results were also confirmed by density functional theory and its related time-dependent calculations including NBO analysis. The achieved results would help us to better understand the photo-physical properties and reveal essential information about the interaction of structural functional groups of Enone drugs in different media. © 201

Evaluation of solvent effect on the effective interactions of Isotretinoin and Tretinoin: Isomeric forms of vitamin A

Vitamin A and its derivatives are effective in many medical dermatology treatments. Isotretinoin and Tretinoin, as medication and therapeutic agents, are widely applied in dermatology to treat a variety of skin cancers and disorders. In this regards, solvent as a complex environment can surround solute molecules and change their function. For this reason, the function of medication molecules as solute highly depends on their biochemical structure and the surrounding environment. The main purpose of this study is to investigate the effective interactions between the solvent molecules with Isotretinoin and Tretinoin medications. The evaluation of the spectral characteristics based on Linear Solvation Energy Relationship (LSER) models of Kamlet–Abboud–Taft and Catalán, as well as estimating the dipole moments based on the solvatochromic method were carried out. The findings revealed that specific interactions (solvent acidity and solvent basicity), exert a greater influence than non-specific interactions (polarity/polarizability). According to the dipole moments variations, the Intra-molecular Charge Transfer (ICT) process is possible. Solvent-accessible surfaces provided a better assessment of active group sites. Furthermore, density functional theory (DFT) calculations were used to gain a profound understanding of the experimental results. The insights from this research can be valuable for pharmacists and chemists working on the development of novel medications or practical applications

Investigation of interactional behavior and relative photo-physical properties in a group of bioactive compounds

In recent years, numerous researchers have faced the challenge of synthesizing bioactive compounds. Hence, chalcones with bioactive anti�cancer characteristics have attracted interests in many pharmaceutical studies. In this work, we focused on photo�physical behavior of three chalcones, with similar structures, in various solvent media, in order to study and compare their similarities and differences. Theoretical techniques were used to validate the experimental results. The experimental and theoretical results help to expand and better the realization of the photo�physical characteristics of these compounds and reveal essential information about the activity of this group of compounds in biological systems. The results show that photo�physical behavior of the chalcones is related to the solvent�solute interactions. Linear solvation energy relationship (LSER)model of Kamlet�Abboud�Taft and Catalán were used to analyze the interactions of chalcones in various media. The ground and excited state dipole moments of these bioactive compounds were obtained using Lippert's, Bakshiev's and Ghamma�Viallet's solvatochromic shift methods and their molecular resonance forms were presented. Finally, these results were compared and discussed by time�dependent density functional theory and configuration interaction calculations. © 2019 Elsevier B.V

Investigation on environmental sensitivity characteristics of pyridine compounds with different position of N-atoms and various active functional groups

Environment induced effects including polarity play important role in controlling physical, biological, and chemical behavior of local molecules. In this study, due to the importance of this issue, solvatochromism and charge transfer characteristics of some groups of pyridine compounds were investigated in various environments with different polarity. According to the experimental results, polarity of molecular surrounding environment, position of N-atom in pyridine rings, and various active functional groups have profound effects on the molecular photo-physical features. The contribution of various solvent induced effects on the solvatochromism characteristics of samples were also investigated by using of linear salvation energy relationship concept. Moreover, according to the experimental data and density functional theory calculations, the differences between molecular dipole moment values in the ground and excited states are high enough to increase the probability of charge transfer mechanism. Therefore, from the theoretical calculations and quantitative experimental results of solute-solvent various interactions� contributions, it is possible to estimate the operation of pyridine compounds in various physical, chemical and biological phenomena in the solvent media. © 2018 Elsevier B.V

Investigation of the spectroscopic features along with the media polarity effect in some symmetrical disc-shaped liquid crystals

Disc�shaped liquid crystals with interesting structural features are an important research field in the science and technology. Function of these strongly depends on their molecular structure and the media that surrounds them. This paper highlights spectral features of three symmetrical disc�shaped liquid crystals with similar structures and dissimilar substituent groups in various surrounding media to recognize their interactional and structural similarities and differences. Determining the type of molecular interactions in these liquid crystals and their effect is of great importance in accurate determination of host�guest interactions for diverse applications in polymer�dispersed liquid crystal displays, elastomers and optical industries, and so on. For this purpose, spectral variations were analyzed through KAT (Kamlet�Abboud�Taft) model and the dipole moments were measured through UV�visible spectroscopic technique, too. The dipole moment results reveal that the electron cloud resides in the central part of these liquid crystals. The experimental data were validated via DFT (Density Functional Theory) calculations. Both experimental and theoretical data assist to better identify the spectroscopic features of these liquid crystals and give useful information about their performance in various media that can be valuable for designing applicable guest�host or mixture liquid crystal systems. © 2018 Elsevier B.V