Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-b:3,4-b':6,5-b″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors.

A series of benzotrithiophene-based compounds (DCTM1-DCTM6) having D1-π1-D2-π2-A configuration were designed using a reference molecule (DCTMR) via incorporating pyrrole rings (n = 1-5) as the π-spacer (π2). Quantum chemical calculations were performed to determine the impact of the pyrrole ring on the nonlinear optical (NLO) behavior of the above-mentioned chromophores. The optoelectronic properties of the compounds were determined at the MW1PW91/6-311G(d,p) functional. Among all of the derivatives, DCTM5 exhibited the least highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) band gap (Eg) 0.968 eV with a high softness of 0.562 eV-1, and hence possessed the highest polarizability. Interestingly, transition density matrix (TDM) findings demonstrated that DCTM5 with an effective diagonal charge transmission proportion at the acceptor group supports the frontier molecular orbital (FMO) results. Additionally, the exciton binding energy values for DCTM1-DCTM6 were found to be less than that for DCTMR and thus, the effective charge transfer was examined in the derivatives. All of the derivatives exhibited effective NLO outcomes with the highest magnitude of linear polarizability ⟨α⟩, and first (ßtot) and second (γtot) hyperpolarizabilities relative to the parent compound. Nevertheless, the highest ßtot and γtot were obtained for DTCM1 and DTCM6, 7.0440 × 10-27 and 22.260 × 10-34 esu, respectively. Hence, through this structural tailoring with a pyrrole spacer, effective NLO materials can be obtained for optoelectronic applications.

Quantum Chemical Exploration of A-π1-D1-π2-D2-Type Compounds for the Exploration of Chemical Reactivity, Optoelectronic, and Third-order Nonlinear Optical Properties.

Organic compounds exhibit significant nonlinear optical (NLO) properties and can be utilized in various areas like optical parameters, fiber optics, and optical communication. Herein, a series of chromophores (DBTD1-DBTD6) with an A-π1-D1-π2-D2 framework was derived from a prepared compound (DBTR) by varying the structure of π-spacer and terminal acceptor. The DBTR and its investigated compounds were optimized at the M06/6-311G(d,p) level of theory. Frontier molecular orbitals (FMOs), nonlinear optical (NLO) properties, global reactivity parameters (GRPs), natural bonding orbital (NBO), transition density matrix (TDM), molecular electrostatic potential (MEP), and natural population analysis (NPA) were accomplished at the abovementioned level to describe the NLO findings. DBTD6 has the lowermost band gap (2.131 eV) among all of the derived compounds. The decreasing order of highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap values was DBTR > DBTD1 > DBTD2 > DBTD3 > DBTD4 > DBTD5 > DBTD6. The NBO analysis was carried out to describe noncovalent interactions such as conjugative interactions and electron delocalization. From all of the examined substances, DBTD5 showed the highest λmax value at 593.425 nm (in the gaseous phase) and 630.578 nm (in chloroform solvent). Moreover, the ßtot and ⟨γ⟩ amplitudes of DBTD5 were noticed to be relatively greater at 1.140 × 10-27 and 1.331 × 10-32 esu, respectively. So, these outcomes disclosed that DBTD5 depicted the highest linear and nonlinear properties in comparison to the other designed compounds, which underlines that it could make a significant contribution to hi-tech NLO devices.

Improving crop productivity and nitrogen use efficiency using sulfur and zinc-coated urea: A review.

Nitrogen (N) is an important macro-nutrient required for crop production and is considered an important commodity for agricultural systems. Urea is a vital source of N that is used widely across the globe to meet crop N requirements. However, N applied in the form of urea is mostly lost in soil, posing serious economic and environmental issues. Therefore, different approaches such as the application of urea coated with different substances are used worldwide to reduce N losses. Urea coating is considered an imperative approach to enhance crop production and reduce the corresponding nitrogen losses along with its impact on the environment. In addition, given the serious food security challenges in meeting the current and future demands for food, the best agricultural management strategy to enhance food production have led to methods that involve coating urea with different nutrients such as sulfur (S) and zinc (Zn). Coated urea has a slow-release mechanism and remains in the soil for a longer period to meet the demand of crop plants and increases nitrogen use efficiency, growth, yield, and grain quality. These nutrient-coated urea reduce nitrogen losses (volatilization, leaching, and N2O) and save the environment from degradation. Sulfur and zinc-coated urea also reduce nutrient deficiencies and have synergetic effects with other macro and micronutrients in the crop. This study discusses the dynamics of sulfur and zinc-coated urea in soil, their impact on crop production, nitrogen use efficiency (NUE), the residual and toxic effects of coated urea, and the constraints of adopting coated fertilizers. Additionally, we also shed light on agronomic and molecular approaches to enhance NUE for better crop productivity to meet food security challenges.

Multiple Bilateral Incidental Lung Nodules in a Patient with Human Immunodeficiency Virus.

Lung nodules are often incidentally discovered on lung imaging and can be solitary, which makes them suspicious for tumors, or multiple, which can be suggestive of an infectious process. A bronchial carcinoid is a rare pulmonary neoplasm, representing 1.2% of all primary pulmonary tumors. We report a case of incidentally discovered multiple lung nodules in an asymptomatic human immunodeficiency virus (HIV) patient, which turned out to be a tumor, necessitating the need for keeping a broad differential, a high degree of clinical suspicion, and long-term follow-up for the optimal management of the patient.