نتایج جستجو برای: frontier molecular orbitals

تعداد نتایج: 651723  

Journal: :Química Nova 2021

Density functional theory (DFT) calculation and Raman scattering experiment have been applied to investigate an important essential fatty acid, α-linolenic acid (ALA). The DFT was performed with geometry optimization harmonic vibration using B3LYP functions polarized 6-311+G(d,p) basis. calculated vibrational modes of ALA molecule are in excellent agreement the experimental results. A complete ...

2017
P Puschnig A D Boese M Willenbockel M Meyer D Lüftner E M Reinisch T Ules G Koller S Soubatch M G Ramsey F S Tautz

Orbitals are invaluable in providing a model of bonding in molecules or between molecules and surfaces. Most present-day methods in computational chemistry begin by calculating the molecular orbitals of the system. To what extent have these mathematical objects analogues in the real world? To shed light on this intriguing question, we employ a photoemission tomography study on monolayers of 3,4...

Journal: : 2023

In this study, a series of thiophenyl-chalcones derivatives was synthesized and their DPPH ABTS activities were evaluated. All exhibited high antioxidant activity. Among them, 4e ((E)-5-(3-(4-(chlorosulfonyl)-3-hydroxyphenyl)-3-oxoprop-1-en-1-yl)thiophene-2-sulfonyl chloride) have higher activity (IC50 = 13.12 μM) than quercetin 15.49 μM), well-known as agent used standard. The structure-activi...

Journal: :ChemPhotoChem 2022

Photoinduced linkage isomers (PLI) of the nitrosyl ligand in single crystals Na2[Fe(CN)5NO] ⋅ 2H2O (SNP, sodium nitroprusside) have been studied by X-ray absorption spectroscopy (XAS) at low temperatures, using a cryostat allowing in-situ polarized LASER irradiation and XAS measurements. In XANES (X-ray near edge structure) region significant modification pre-edge peak intensities is observed a...

Journal: :Symmetry 2010
Joseph Alia

Chemists use one set of orbitals when comparing to a structural formula, hybridized AOs or NBOs for example, and another for reasoning in terms of frontier orbitals, MOs usually. Chemical arguments can frequently be made in terms of energy and/or electron density without the consideration of orbitals at all. All orbital representations, orthogonal or not, within a given function space are relat...

Journal: :Inorganic chemistry 2005
Robert K Thomson Federico E Zahariev Zhe Zhang Brian O Patrick Yan Alexander Wang Laurel L Schafer

Easily prepared and highly modular organic amide proligands have been used to synthesize a series of new bis(amidate)-bis(amido) Ti and Zr complexes via protonolysis. These complexes have been structurally characterized by NMR spectroscopy and X-ray crystallography. The solid-state molecular structures of these complexes indicate that the amidate ligands bind to the metal centers in an exclusiv...

Reaction of [PtMe(C^N)(SMe2)] (C^N = 2-phenylpyridinate (ppy); 1a, C^N = benzo[h]quinolate, (bhq); 1b) with hydrogen peroxide gives the platinum(IV) complexes trans-[PtMe(OH)2(C^N)(H2O)] (C^N = ppy; 3a, C^N = bhq, 3b) bearing platinum-oxygen bonds. The Pt(II) complexes 1a and 1b have 5dπ(Pt)→π*(C^N) MLCT band in the visible region which is used to easily follow the kinetic of its reaction with ...

2009
Jussi Ojanen Tapio T. Rantala

An azobenzene molecule Disperse Red 1 with strongly delocalised frontier orbitals has been studied with a number of density-functional theory (DFT) related approaches. The purpose is two-fold: to interpret observed photoabsorption and to compare the performance of various DFT-based approximations. The planarity of the vacuum conformation of the lower energy trans conformation is found to be sig...

Journal: :The Journal of chemical physics 2005
Chantal T Falzon Feng Wang

The four most stable C(s) conformers of glycine have been investigated using a variety of quantum-mechanical methods based on Hartree-Fock theory, density-functional theory (B3LYP and statistical average of orbital potential), and electron propagation (OVGF) treatments. Information obtained from these models were analyzed in coordinate and momentum spaces using dual space analysis to provide in...

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