A set of novel acylated pyrazoline compounds 3(a-i) was prepared and structural elucidation was confirmed by using spectroscopic techniques such as 1H-NMR, FT-IR, and mass spectroscopy. Progress of the reaction was monitored by TLC. The synthesized set of acylated pyrazoline compounds 3(a-i) was evaluated for antimicrobial screening which reveals that these compounds have interesting properties. The discs diffusion method was utilized to perform in-vitro antimicrobial activity of pyrazoline derivatives 3(a-i) against Escherichia coli (MCC-2412), Staphylococcus aureus (MCC-2408), B. subtilis (MCC-2010), P. aeruginosa (MCC-2080), Saccharomyces cerevisiae (MCC-1033), and Candida albicans (MCC-1439).Some of the acylated molecules such as 3c, 3d, 3g and 3e emerged as excellent designs represents comparable or higher antimicrobial activities concerning standard drug candidates.

The electrical and vibrational properties of Trimipraminium maleate (TPM) are reported experimentally and theoretically. Vibrational spectra were recorded, and theoretical wavenumbers were determined and assigned using potential energy distribution. The intra-molecular hydrogen bonding O-H center dot center dot center dot O interaction in maleate is reflected by Hirshfeld surfaces. A small energy gap explains a possible charge transfer via N-H center dot center dot center dot O intermolecular interaction. MD simulations studies were carried out for the TPM at varying temperatures 300, 310, 320, and 330K in three different solvents (water, DMSO, and methanol). Non-covalent interactions are implied from the QTAIM analysis.

Undoped and Mg-doped ZnO nanoparticles were synthesized by co-precipitation method. The synthesized nanoparticles are successfully characterized by XRD, SEM, and UV-visible analysis. The Structure, Morphology, and Optical activity of the synthesized nanoparticle were studied with respect to ZnxMg1-xO (where x= 0, 2.5%M and 7.5%M). The XRD patterns revealed the wurtzite structure for all the nano samples. XRD studies confirmed that the crystalline size increased with increase in Mg content. The surface morphology of the prepared pure and Mg doped ZnO nanoparticles are investigated by SEM analysis. Optical characterization reveals that band gap energy decreases from 3.24 to 3.13 eV with Mg doping. UV-Visible results revealed that absorption underwent a red shift with Mg into ZnO as compared to pure ZnO.

•IR and Raman spectral analysis.•Nucleophilic and electrophilic sites are identified.•Halogen effects in NLO properties.•QTAIM analysis for bonding information.

1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral analysis. Conformational analysis has been achieved using potential energy scan for different rotable bonds for obtaining the lowest energy conformer. Conformer with minimum energy is obtained along the dihedral angle N30-C31-C34-N37. QTAIM analysis gives nature and strength of hydrogen bonding interactions. UV-Vis, electrostatic potential and chemical descriptors are analyzed. Interaction of HMY and HMM with graphene is analyzed in terms of SERS activity. Chemical reactivity descriptors were investigated for graphene-drug systems. NLO activity of parent drugs and its graphene complexes show good activity. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against cytochrome C peroxidase. Interactions with graphene sheets are theoretically predicted for the title compounds.

Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced Raman scattering of 4-((3-bromo-5-chloro-2-hydroxybenzylidene)amino)benzoic acid (BCHB) have been studied on different silver colloids concentrations in order to know the particular chemical species responsible for the spectra. For Raman and surface enhanced Raman scattering (SERS) wavenumbers, changes are observed. Observed variations in the modes of ring may be due to interaction of the π-electrons and presence of this indicated that RingII is more inclined than RingI and the BCHB assumes inclined orientation for concentration 10-3 M. Changes in orientation are seen in SERS spectra depending on concentration. In order to determine the electron-rich and poor sites of BCHB, the molecular electrostatic potential was also constructed. The molecular docking studies show that the bindings and interactions with the receptors may be supporting evidence for further studies in design further BCHB pharmaceutical applications.

A set of experimental and computational techniques have been applied for the understanding of fundamental spectroscopic and reactive properties of 3-(3,4-dichlorophenyl)-1,1-dimethylurea (diuron) compound. Experimental techniques employed in this study encompassed spectroscopic characterization via IR and Raman approaches, while optical properties were studied by measurements of UV/Vis spectra. The thermogravimetric analysis was also studied in order to analyze the stability of diuron. Aside from the determination of reactive properties, DFT calculations on isolated molecules were also used to thoroughly visualize and analyze spectroscopic properties such as IR and UV/Vis. MD simulations were used in order to understand interactions with water, while periodic DFT calculations were used in order to analyze band structure and density of states of the diuron crystal structure. Since the crystal structure of diuron is known, it was used in order to extract the relevant molecular pairs and investigate interactions between them by DFT and symmetry adapted perturbation theory approaches (SAPT).

The manuscript presents the synthesis and detailed spectral calculations of a new azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3-methyl-3H-imidazole (HMAI) and its further characterisations using different quantum mechanical and molecular modelling tools. The molecule was optimised using density functional theory formalism with D3LYP functional and 6-311++G (5D, 7 F) basis set. The computationally simulated and scaled IR and Raman spectra were compared with experimentally obtained spectral data, followed by detailed frequency assignments. Natural bond orbital (NBO) studies were used to analyse the various intramolecular hyperconjugative interactions. We are delighted to report that the molecule under study is an excellent material to be used as a non-linear optically active material from the hyperpolarizability studies and can be used an effective photosensitiser in dye sensitised solar cells (DSSC) from the light-harvesting efficiency (LHE) studies. Molecular docking studies indicate that this is an ideal molecule to be developed as a potential anti-hypertensive agent. (C) 2019 Elsevier B.V. All rights reserved.

1,1-Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used herbicide exhibits interesting structural and conformational properties and a notable biological activity. A detailed analysis on the vibrational, molecular and electronic characteristics of fenuron has been carried out. Potential energy scans (PESs) performed at the B3LYP/6-311++G(d,p) level of theory predicted two possible minima corresponding to the optimized anti and synforms resulting from the internal rotation about the N-C bond. The presence of an auxochrome together with the interaction with DMSO solvent exhibited a blue shift corresponding to the C=O orbitals. Delocalization of HOMO and LUMO orbital facilitated the charge transfer effect in the molecule. The calculated HOMO-LUMO energies, chemical potential, energy gap and global hardness suggested a low softness value for the compound while its biological activity was described by the value of electrophilicity. Chlorine substitution in the phenyl ring influenced the orbital delocalization for ortho and para substitutions but that of meta remained unaffected. NLO properties were noticed to increase due to chlorine substitution in the parent molecule. The docking results suggested that the compound exhibits an inhibitory activity against mitochondrial ubiquinol-cytochrome-c reductase and can be developed as a potential anticancer agent.

Soil moisture is an important parameter of the earth’s climate system. Regression model for estimation of soil moisture at various depths has been developed using the amount of moisture near the surface layer. The estimated values of soil moisture are tested with the measured moisture values and it is found that the estimations are comparable with the observations. The variation of soil thermal properties with the amount of moisture in isohyperthermic ultisols has been investigated at a tropical site in south Kerala for the year 2008. The soil temperatures at 0.05, 0.10, 0.20, 0.30, and 0.50 m depths and soil moisture at 0.05 and 0.10 m are measured using the hydrometeorological data acquisition system installed at the observational site. For soil water contents ranging between 11 and 42% in the soil layer of depth 0.05–0.10 m, the mean values of the heat capacity, thermal diffusivity, thermal conductivity, and thermal admittance obtained were 2.2466 × 10 −6 Jm −3 K −1 , 0.4238 × 10 −6 m 2 s −1 , 0.9658 Wm −1 K −1 , 2.1517 Jm −2 s −1/2 K −1 , respectively. The magnitudes of the diurnal soil thermal parameters showed strong association with the levels of the water content. The thermal diffusivity was found to increase with the amount of soil moisture, up to about 22% of the volumetric water content, but fell as the water content further increases. Similar patterns of the soil moisture levels were noticeable both for the thermal conductivity and admittance.

Soil heat flux is an important input component of surface energy balance. Estimates of soil heat flux were made in the year 2008 using soil temperature data at Astronomical Observatory, Thiruvananthapuram, south Kerala. Hourly values of soil heat flux from 00 to 24 LST are presented for selected days typical of the winter, pre-monsoon, SW monsoon and NE monsoon seasons. The diurnal variation is characterized by a cross-over from negative to positive values at 0700 h, occurrence of maximum around noon and return to negative values in the late evening. The energy storage term for the soil layer 0–0.05 m is calculated and the ground heat flux G ∗ is estimated in all seasons. Daytime surface energy balance at the surface on wet and dry seasons is investigated. The average Bowen’s ratio during the wet and dry seasons were 0.541 and 0.515, respectively indicating that considerable evaporation takes place at the surface. The separate energy balance components were examined and the mean surface energy balance closure was found to be 0.742 and 0.795 for wet and dry seasons, respectively. When a new method that accounts for both soil thermal conduction and soil thermal convection was adopted to calculate the surface heat flux, the energy balance closure was found to be improved. Thus on the land surface under study, the soil vertical water movement is significant.

Continuous observation data collected over the year 2008 at Astronomical Observatory, Thiruvananthapuram in south Kerala (76°59′E longitude and 8°30′N latitude) are used to study the diurnal, monthly and seasonal soil moisture variations. The effect of rainfall on diurnal and seasonal soil moisture is discussed. We have investigated relationships of soil moisture with surface albedo and soil thermal diffusivity. The diurnal variation of surface albedo appears as a U-shaped curve on sunny days. Surface albedo decreases with the increase of solar elevation angle, and it tends to be a constant when solar elevation angle is greater than 40°. So the daily average surface albedo was calculated using the data when solar elevation angle is greater than 40°. The results indicate that the mean daily surface albedo decreases with increases in soil moisture content, showing a typical exponential relation between the surface albedo and the soil moisture. Soil thermal diffusivity increases firstly and then decreases with the increase of soil moisture.