نتایج جستجو برای: frontier orbitals
تعداد نتایج: 19363 فیلتر نتایج به سال:
A series of new compounds (1–12) containing 1,5-diaza-fluorenone, 1,10-phenanthroline-5,6-dione, ferrocene-1,1ʹ-dione, anthracene-9-carbaldehyde have been synthesized and optimized. The nanomaterials were also developed successfully. The binding properties were evaluated for biologically important anions (F−, Cl−, Br−, I−, AcO−, and H2PO4−) by theoretical investigation, UV-vis, and fluorescence...
The mechanistic details of 1,2- and 1,4-cycloaddition reactions of acetone, CO(2), and CS(2) to isostructural iridiabenzene, iridiapyrylium, and iridiathiabenzene complexes, as well as their rhodium analogues, were elucidated by density functional theory (DFT) at the PCM/mPW1K/SDB-cc-pVDZ//mPW1K/SDD level of theory. The calculated reaction profiles concur with reported experimental observations...
A comprehensive DFT study of a set of oligo(p-phenylene vinylene) molecules is performed to understand the structural and electronic changes upon functionalization. These changes are rationalized within a model considering frontier molecular orbitals of the p-conjugated system and r-bonding orbital by which the functional group is attached to the host molecule. Two simple scalar quantum chemica...
The FTIR and FT-Raman spectra of 2,4,6-trimethylphenol (TMP) have been recorded in the regions 4000-400 cm and 3500-50 cm, respectively. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by ab initio Hartree–Fock (HF) and density functional theory (DFT/B3LYP) methods using 6-31+G(d,p) basis set. The normal mode...
A comprehensive investigation of the ground state structural, spectral and electronic properties of Pyridine and Pentachloropyridine (PCP) have been performed using B3LYP/6-311++G (d,p) level of theory. The complete vibrational assignment and analysis of the fundamental modes of both molecules were carried out using theoretical and experimental FTIR spectral data. The effect of substitution of ...
Large π-conjugated molecules, when in contact with a metal surface, usually retain a finite electronic gap and, in this sense, stay semiconducting. In some cases, however, the metallic character of the underlying substrate is seen to extend onto the first molecular layer. Here, we develop a chemical rationale for this intriguing phenomenon. In many reported instances, we find that the conjugati...
As a fundamental point of view, the effect of the medium on the electronic structure of related conformers when switching among different types of H-bonds has not received any considerable attention. To investigate this point, conformers of anthranilic acid were adopted as model structures. The solvent effect was examined using the polarizable continuum model (PCM) and six media; gas phase, ben...
Understanding the interaction of biological molecules with materials is essential in view of the novel potential applications arising when these two are combined. To this end, we investigate the interaction of DNA with diamondoids, a broad family of tiny hydrogen-terminated diamond clusters with high technological potential. We model this interaction through quantum-mechanical computer simulati...
Abstract The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). All calculations were performed utilizing the density functional theory (DFT) and TD/DFT procedures at B3LYP/6-311G level. ground state geometry, frontier molecular orbital (FMO), photoelectric properties reorganization energies a...
Ionic compounds containing sodium cations are notable for their stability and resistance to redox reactivity unless highly reducing electrical potentials applied. Here we report that treatment of a low oxidation state {Mg2Na2} species with non-reducible organic bases induces the spontaneous completely selective extrusion metal MgI centers more conventional MgII state. Although these processes a...
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