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2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their doped boron (B@MoS2-QD), nitrogen (N@MoS2-QD), phosphorus (P@MoS2-QD), and silicon (Si@MoS2-QD) counterparts are proposed as selective sensors for NH3 gas.

The application of plain cycloalkanes and heterocyclic derivatives in the synthesis of valuable natural products and pharmacologically active intermediates has increased tremendously in recent times with much attention being paid to the lower cycloalkane members. The structural and molecular properties of higher seven-membered and nonaromatic heterocyclic derivatives are less known despite their stable nature and vast application; thus, an insight into their structural and electronic properties is still needed. Appropriate quantum chemical calculations utilizing the ab initio (MP2) method, meta-hybrid (M06-2X) functional, and long-range-separated functionals (ωB97XD) have been utilized in this work to investigate the structural reactivity, stability, and behavior of substituents on cycloheptane (CHP) and its derivatives: azepane, oxepane, thiepane, fluorocycloheptane (FCHP), bromocycloheptane (BrCHP), and chlorocycloheptane (ClCHP). Molecular global reactivity descriptors such as Fukui function, frontier molecular orbitals (FMOs), and molecular electrostatic potential were computed and compared with lower members. The results of two population methods CHELPG and Atomic Dipole Corrected Hirshfeld Charges (ADCH) were equally compared to scrutinize the charge distribution in the molecules. The susceptibility of intramolecular interactions between the substituents and cycloalkane ring is revealed by natural bond orbital analysis and intramolecular weak interactions by the independent gradient model (IGM). Other properties such as atomic density of states, intrinsic bond strength index (IBSI), and dipole moments are considered. It is acclaimed that the strain effect is a major determinant effect in the energy balance of cyclic molecules; thus, the ring strain energies and validation of spectroscopic specificities with reference to the X-ray crystallographic data are also considered.

Objective:This study aims to elucidate the effect of Ocimum gratissimum on hematological parameters in rats.Materials and Methods:Thirty male albino Wistar rats were randomly assigned into three groups of ten rats each. Group 1 was control, while groups 2 (LD) and 3 (HD) received 500 mg/kg and 1000 mg/kg body weight, respectively, of the extract orally once daily. Rats in all three groups received normal rat chow and drinking water ad libitum for 28 days. Complete blood count was done using an automatic counter.Results:The HD group had significantly (P<.05) higher red blood cell (RBC) counts, packed cell volume (PCV), hemoglobin (Hb), and platelet counts as compared with the control and LD groups. No significant changes were observed in the total white blood cell (WBC) count of the three groups, but significantly (P<.05) lower lymphocyte and higher neutrophil counts were observed in the HD group compared with the LD group. The mean platelet volume (MPV), platelet–large cell ratio (P–LCR), and platelet distribution width (PDW) were significantly (P<.05) reduced in the HD compared with the LD group. The mean corpuscular volume (MCV) and RBC distribution width–standard deviation were significantly (P<.05) lower in the HD group than in control. No significant changes were observed in levels of mean corpuscular hemoglobin (MCH), mean corpuscular hemoglobin concentration (MCHC), and RBC distribution width–coefficient of variation among the groups.Conclusion:We conclude that oral administration of O gratissimum increases RBC, PCV, Hb, platelet count, and neutrophils and also leads to a decrease in platelet indices (i.e., MPV, P–LCR, and PDW).

In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in the environment owing to their large surface-to-volume ratio and efficiency. CO 2 is a toxic gas that is associated with causing global warming, while SO 2 and NO 2 are also characterized as nonbenign gases in the sense that when inhaled, they increase the rate of respiratory infections. Therefore, there is an explicit reason to develop efficient nanosensors for monitoring and sensing of these gases in the environment. Herein, we performed quantum chemical simulation on a Ca 12 O 12 nanocage as an efficient nanosensor for sensing and monitoring of these gases (CO 2 , SO 2 , NO 2 ) by employing high-level density functional theory modeling at the B3LYP-GD3(BJ)/6-311+G(d,p) level of theory. The results obtained from our studies revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage with adsorption energies of −2.01 and −5.85 eV, respectively, is chemisorption in nature, while that of NO 2 possessing an adsorption energy of −0.69 eV is related to physisorption. Moreover, frontier molecular orbital (FMO), global reactivity descriptors, and noncovalent interaction (NCI) analysis revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage is stable adsorption, while that of NO 2 is unstable adsorption. Thus, we can infer that the Ca 12 O 12 nanocage is more efficient as a nanosensor in sensing CO 2 and SO 2 gases than in sensing NO 2 gas.