The present study was carried out by focusing on the interaction between molecular complexes crown and thiacrown ethers such as 15-crown-5 (15C5), thia-15-crown-5 (T15C5), dithia-15-crown-5 (DT15C5) with homogeneous and heterogeneous dihalogens (XY) such as I2, IBr, ICl, Br2, Cl2 in the gas phase and in dichloromethane solvent through applying density function theory (DFT) as well as Gaussian 9...

The geometries and relative energies of 3t-pentyl-2r,6c-diphenyl/di(thiophen-2-yl)piperidin-4ones (PIPs) and their oxime derivatives (PIPOXIs) have been investigated. The structural and spectroscopic analyses of PIPs and PIPOXIs were made by using B3LYP level with 6-311G(d,p) basis set. The optimized parameters show that the piperidi-4-one ring adopts chair conformation. Observed chemical shift...

Objective: The main objective of this research is to study the chosen Ferulic acid for pharmaceutical application through crystal growth technique. The interest of growing crystals helps in studying the physical and chemical properties of the title compound. The computational method provides a detailed interpretation of the compound under study. Methods: Crystallization from solution is a very ...

We have presented a benchmark study of binding energies for dioxin-imprinted polymer 11 complexes. A density functional theory (DFT) approach was used for screening the polymerization 12 precursors in the rational design of molecularly imprinted polymers (MIPs). The 13 tetrachlorodibenzo-p-dioxin (TCDD) was taken as an imprinted molecule. The geometry 14 optimization, natural bond orbital (NBO)...

This study represents an integrated approach towards understanding the vibrational, electronic, NMR, and structural aspects, and reactivity of 1-(4-chloro-phenyl)-3-phenyl-succinimide (CPPS). A detailed interpretation of the FT-IR, UV and NMR spectra were reported. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated with the help of density fu...

This paper investigates four of the constitutional isomers Si2H2+, namely butterfly, vinylidene-like, monobridged, and trans structures. These isomer geometries were all studied using CCSD(T) method with basis sets as large cc-pV5Z. Higher level methods CCSDT CCSDT(Q) used for final energetics. It is found that butterfly has lowest energy, followed by vinylidene-like monobridged structures; str...

OBJECTIVE To compare the behavior of preterm newborns (PTNs) and full-term newborns (FTNs) using the Newborn Behavioral Observation (NBO) and to evaluate the mothers' experience when participating in this observation. METHOD This was a cross-sectional study performed at a referral hospital for high-risk births, involving mothers and neonates before hospital discharge. The mothers answered the...

dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

A natural bond orbital (NBO) analysis of unpaired electron spin density in metalloproteins is presented, which allows a fast and robust calculation of paramagnetic NMR parameters. Approximately 90% of the unpaired electron spin density occupies metal-ligand NBOs, allowing the majority of the density to be modeled by only a few NBOs that reflect the chemical bonding environment. We show that the...

Preliminary studies of non-clinical samples suggest that purposely attempting to avoid thoughts of food, referred to as food thought suppression, is related to a number of unwanted eating- and weight-related consequences, particularly in obese individuals. Despite possible implications for the treatment of obesity and eating disorders, little research has examined food thought suppression in ob...