The effect of laser irradiation using three different wavelengths (IR, visible and UV) generated from Nd:YAG laser on the local glass structure as well as on the valence state of the copper ions in copper phosphate glass containing CuO with the nominal composition 0.30(CuO)–(0.70)(P2O5), has been investigated by X-ray photoelectron spectroscopy (XPS). The presence of asymmetry and satellite pea...

Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the isolated molecule of 1,4-butanediol (1,4-BDO). Sixty-five structures were found to be minima on the potential energy surface, and the three most stable forms are characterized by a folded backbone conformation leading to the formation of ...

We systematically investigated iodine–metal and iodine–iodine bonding in van Koten’s pincer complex 19 modifications changing substituents and/or the transition metal with a PBE0–D3(BJ)/aug–cc–pVTZ/PP(M,I) model chemistry. As novel tool for quantitative assessment of bond strength these complexes we used local mode analysis, originally introduced by Konkoli Cremer, complemented NBO Bader’s QTAI...

Understanding the mechanisms and spatial correlations of crystallographic symmetry breaking in ferroelectric materials is essential to tuning their functional properties. While optical second harmonic generation (SHG) has long been utilized studies, its capability for probing complex polar yet be fully realized. Here, we develop a SHG spectral imaging method implemented on home-designed laser-s...

A new diaziridine derivative with two bicyclic diaziridine-containing moieties in one molecule, 6,6′-dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane) (BiDiMDAH), has been synthesized for the first time. Its molecular structure investigated gas phase by means of quantum-chemical (QC) calculations, CDCl3 solution 1D and 2D NMR spectroscopy solid state X-ray diffraction (XRD) technique. I...

abstractl density functional theory (dft) was used to investigate the effects of intra-moecular interactions and implicit water molecules on the relative stability and the nmr shielding tensors of hallucinogenic harmine in the monomeric and dimeric states. results represented that the relative stability and the nmr shielding tensors are dependent on the resonance interactions and chemical envir...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...