DFT study, and natural bond orbital (NBO) population analysis of 2-(2-Hydroxyphenyl)-1-azaazulene tautomers and their mercapto analouges.

Theoretical research on the keto-enol tautomerization of 2-(2-Hydroxyphenyl)-1-aza azulene (2HPhAZ) and its thiol-thione (2MPhAZ) analouge has been performed using the density functional B3LYP method with the 6-311 +  + G(2d,2p) basis set in gas and ethanol phases. The findings of the MO computation on the energy scale and the prediction of the frontier molecular orbital (FMO) energies demonstrate that the tautomeric structures exist in a static mixture in the ground state, with the enol and thiol structure being more stable than the keto and thione structures in gas phase. The ethanol solvent causes some reordering of the relative stability of 2HPhAZ and 2MPhAZ conformers.

Effect of Polymer Waste Mix Filler on Polymer Concrete Composites.

The hazards of polymer waste and emitted gas on the environment pose a global challenge. As a trial to control this, the current work aims to reuse the polymer waste mix (PM) as fillers in calcium silicate to prepare new composites of environmentally friendly polymer concrete. PM was first subjected to treatment to obtain treated PM (TPM) and then was filled in new dicalcium silicate cement with different concentrations.

A density functional theory study of the molecular structure, reactivity, and spectroscopic properties of 2-(2-mercaptophenyl)-1-azaazulene tautomers and rotamers.

Five stable tautomer and rotamers of the 2-(2-Mercaptophenyl)-1-azaazulene (thiol, thione, R1, R2, and R3) molecules were studied using density functional theory (DFT). The geometries of the studied tautomer and rotamers were fully optimized at the B3LYP/6-31G(d,p) level. Thermodynamic calculations were performed at M06-2X/6-311G++(2d,2p) and ωB97XD/6-311G++(2d,2p) in the gas phase and ethanol solution conditions modeled by the solvation model based on density (SMD).

Prediction of Cardiac Resynchronization Therapy Response Using Quantitative Gated Myocardial Perfusion Imaging.

Conventional selection criteria are not consistently able to discriminate between responders and non-responders to cardiac resynchronization therapy (CRT). The objective of this study was to evaluate the usefulness of quantitative gated single-photon emission computed tomography (SPECT) in predicting the response to CRT. This prospective cross-sectional study included 25 patients with advanced congestive heart failure who underwent quantitative gated SPECT before and after CRT implantation.

Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study.

Tautomerization of 2-(2-hydroxyphenyl)-1-azaazulene () in the gas phase and ethanol has been studied using B3LYP, M06-2X, and ωB97XD density functional theory (DFT) with different basis sets. For more accurate data, energies were refined at CCSD(T)/6-311++G(2d,2p) in the gas phase. Nuclear magnetic resonance (NMR), aromaticity, Fukui functions, acidity, and basicity were also calculated and compared with experimental data.