Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach.

Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current study, we synthesized novel derivatives of N-substituted 2-((5-(3-bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide and conducted a comprehensive investigation using density functional theory (DFT). These novel structural hybrids of 1,2,4-triazole were synthesized through the multi-step chemical modifications of 3-bromobenzoic acid (1). Initially, compound 1 was converted into its methyl-3-bromobenzoate (2) which was then transformed into 3-bromobenzohydrazide (3). The final step involved the cyclization of compound 3, producing its 1,2,4-triazole derivative (4). This intermediate was then coupled with different electrophiles, resulting in the formation of the final derivatives (7a-7c). Additionally, the characterization of these triazole-based compounds (7a, 7b, and 7c) were carried out using techniques such as IR, HNMR, and UV-visible spectroscopy to understand their structural and spectroscopic properties. The DFT study utilized M06/6-311G(d,p) functional to investigate geometrical parameters, HOMO-LUMO energies, natural bond orbital analyses, transition density matrix (TDM), density of states, and nonlinear optical (NLO) properties. The FMO analysis revealed that compound 7c exhibited the lowest band gap value (4.618 eV). Notably, compound 7c exhibited significant linear polarizability (4.195 > × 10-23) and first and second hyperpolarizabilities (6.317 > × 10-30, 4.314 × 10-35), signifying its potential for nonlinear optical applications. These NLO characteristics imply that each of our compounds, especially 7c, plays a crucial part in fabricating materials showing promising NLO properties for optoelectronic applications.

An insight into frequency and predictors leading psychiatric patients to visit faith healers: A hospital-based cross-sectional survey, Karachi, Pakistan.

BACKGROUND: Psychiatric illnesses have recently escalated in numbers, with patients resorting to various forms of healthcare providers, including faith healers. This delays early psychiatric treatment, resulting in further mental health deterioration of the patient. Various factors impact the mode of treatment preferred by psychiatric patients. AIMS: To determine the frequency of psychiatric patients visiting faith healers, presenting at the outpatient department of Liaquat National Hospital, Karachi, Pakistan, and to explore the predictors that direct them toward visiting faith healers. METHODS: This cross-sectional survey was conducted using a semi-structured pre-tested questionnaire, employing a total of 219 male and female psychiatric patients. Patients were recruited through non-random consecutive sampling technique. SPSS 18 was used for statistical analysis. RESULTS: About 32% of the patients had visited a faith healer in their lifetime. Frequency of current visitors declined; the most frequent reason being stated was no relief from their treatment. Students, patients of upper middle class and those coming for initial visit to a psychiatrist were more likely to visit a faith healer. Patients who knew of someone previously visiting a faith healer were less likely to have visited a faith healer. CONCLUSION: This study highlights the importance of a multisectoral approach to dealing with psychiatric patients to help in bridging the treatment gap in mental health.