The potential energy profiles of neutral and protonated anisole and p-fluoroanisole at different electronic states have been investigated extensively by the RI-MP2 and RI-CC2 methods. The calculations reveal that the relaxation dynamics in protonated anisole and p-fluoroanisole are essentially different from those of the neutral analogues. In neutral anisole/p-fluoroanisole, the (1)πσ* state plays a vital relaxation role along the O-CH3 coordinate, yielding the CH3 radical. For both of these molecules, the calculations indicate conical intersections (CIs) between the ground and excited state potential energy (PE) curves, hindered by a small barrier, and providing non-adiabatic gates for radiation-less deactivation to the ground state. Nevertheless, for the protonated cases, besides the prefulvenic deformation of the benzene ring, it has been predicted that the lowest (1)(σ,n)π* state along the C-O-C bond angle plays an important role in photochemistry and the relaxation dynamics. The S1, S0 PE profiles of protonated anisole along with the former reaction coordinate (out-of-plane deformation) show a barrierless relaxation pathway, which can be responsible for the ultrafast deactivation of excited systems to the ground state via the low-lying S1/S0 conical intersection. Moreover, the later reaction coordinate in protonated species (C-O-C angle from 120°-180°) is consequently accompanied with the bond cleavage of C-OCH3 at the (1)(σ,n)π* state, hindered by a barrier of ∼0.51 eV, and can be responsible for the relaxation of excited systems with significant excess energy (hν≥ 5 eV). Furthermore, according to the RI-CC2 calculated results, different effects on the S1-S0 electronic transition energy of anisole and p-fluoroanisole upon protonation have been predicted. The first electronic transitions of anisole and p-fluoroanisole shift by ∼0.3 and 1.3 eV to the red respectively due to protonation.
IntroductionAdolescence is frequently described as a golden time for prevention of substance abuse.AimsThis study is aimed at determining the fit of structural equation modeling for change of attitude toward substance abuse based on the components of emotional intelligence (intrapersonal awareness, interpersonal awareness, adaptation, stress management, and general mood) and reasoning, critical thinking in female adolescents.Objectives and methodsThe data were collected in random multistage sampling from 800 senior high school students at 4 different regions of Tehran by using the Bar-on Emotional Intelligence Inventory, the adolescent-special revised inventory, Ricketts Critical Thinking Questionnaire, New Jersey Test of Reasoning Skills and Nazari's Questionnaire for Attitude toward Substance Abuse. In the 618 valid questionnaires were statistically analyzed.ResultsPath analysis and path coefficients in the structural equation model suggested that the strongest relation belongs to the reasoning skill, directly predicting attitude with a 61% level and also, has indirect, significant impacts on attitude through intrapersonal awareness, adaptation and stress management. The weakest relation belongs to general mood which, with a 21% level, predicts attitude toward substance abuse. Results of the fit indices in the final model also indicate that all indices are at a desirable level and the model has good fit to the data, implying that there is a linear relation between independent variables and between the moderating variables and a dependent variable.ConclusionsIt is reasonable to show the importance of attitude toward substance abuse in prevention programs for students.Disclosure of interestThe authors have not supplied their declaration of competing interest.
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