1H NMR Investigation of the Role of Intrinsic Heme versus Protein-Induced Rhombic Perturbations on the Electronic Structure of Low-Spin Ferrihemoproteins:  Effect of Heme Substituents on Heme Orientation in Myoglobin

1999 ◽  
Vol 121 (4) ◽  
pp. 835-843 ◽  
Author(s):  
Urszula Kolczak ◽  
Jon B. Hauksson ◽  
Nicolette L. Davis ◽  
Usha Pande ◽  
Jeffrey S. de Ropp ◽  
...  
Keyword(s):  
Electronic Structure ◽  
1H Nmr ◽  
Versus Protein

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

scholarly journals Role of the Anilinium Ion on the Selective Polymerization of Anilinium 2-Acrylamide-2-methyl-1-propanesulfonate

Polymers ◽  
2021 ◽  
Vol 13 (14) ◽  
pp. 2349
Author(s):  
Alain Salvador Conejo-Dávila ◽  
Marco Armando Moya-Quevedo ◽  
David Chávez-Flores ◽  
Alejandro Vega-Rios ◽  
Erasto Armando Zaragoza-Contreras
Keyword(s):  
Cyclic Voltammetry ◽  
Optical Properties ◽  
Thermal Properties ◽  
Free Radical ◽  
1H Nmr ◽  
Molecular Interactions ◽  
13C Nmr ◽  
Oxidative Polymerization ◽  
Cyclic Voltammetry Analysis

The development of anilinium 2-acrylamide-2-methyl-1-propanesulfonate (Ani-AMPS) monomer, confirmed by 1H NMR, 13C NMR, and FTIR, is systematically studied. Ani-AMPS contains two polymerizable functional groups, so it was submitted to selective polymerization either by free-radical or oxidative polymerization. Therefore, poly(anilinium 2-acrylamide-2-methyl-1-propanesulfonic) [Poly(Ani-AMPS)] and polyaniline doped with 2-acrylamide-2-methyl-1-propanesulfonic acid [PAni-AMPS] can be obtained. First, the acrylamide polymer, poly(Ani-AMPS), favored the π-stacking of the anilinium group produced by the inter- and intra-molecular interactions and was studied utilizing 1H NMR, 13C NMR, FTIR, and UV-Vis-NIR. Furthermore, poly(Ani-AMPS) fluorescence shows quenching in the presence of Fe2+ and Fe3+ in the emission spectrum at 347 nm. In contrast, the typical behavior of polyaniline is observed in the cyclic voltammetry analysis for PAni-AMPS. The optical properties also show a significant change at pH 4.4. The PAni-AMPS structure was corroborated through FTIR, while the thermal properties and morphology were analyzed utilizing TGA, DSC (except PAni-AMPS), and FESEM.

Electronic structure of a realistic STM tip: the role of different apex atoms

1998 ◽  
Vol 78 (5-6) ◽  
pp. 519-525
Author(s):  
W. A. Hofer, J. Redinger
Keyword(s):  
Electronic Structure

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

scholarly journals Stoichiometry and disorder influence over electronic structure in nanostructured VOx films

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
A. D’Elia ◽  
S. J. Rezvani ◽  
N. Zema ◽  
F. Zuccaro ◽  
M. Fanetti ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Distorted Octahedral Geometry ◽  
Edge Structure ◽  
Distorted Octahedral ◽  
X Ray Absorption ◽  
Complex Matter ◽  
Nanometric Size

AbstractWe present and discuss the role of nanoparticles size and stoichiometry over the local atomic environment of nanostructured VOx films. The samples have been characterized in situ using X-ray absorption near-edge structure (XANES) spectroscopy identifying the stoichiometry-dependent fingerprints of disordered atomic arrangement. In vanadium oxides, the ligand atoms arrange according to a distorted octahedral geometry depending on the oxidation state, e.g. trigonal distortion in V2O3 and tetragonal distortion in bulk VO2. We demonstrate, taking VO2 as a case study, that as a consequence of the nanometric size of the nanoparticles, the original ligands symmetry of the bulk is broken resulting in the coexistence of a continuum of distorted atomic conformations. The resulting modulation of the electronic structure of the nanostructured VOx as a function of the oxygen content reveals a stoichiometry-dependent increase of disorder in the ligands matrix. This work shows the possibility to produce VOx nanostructured films accessing new disordered phases and provides a unique tool to investigate the complex matter.

Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials

2003 ◽  
Vol 67 (23) ◽  
Author(s):  
Christine J. Wu ◽  
Lin H. Yang ◽  
Laurence E. Fried ◽  
Jason Quenneville ◽  
Todd J. Martinez
Keyword(s):  
Electronic Structure ◽  
Uniaxial Compression ◽  
Energetic Materials

First-principle study of electronic structure of Sn-doped amorphous In2O3 and the role of O-deficiency

2012 ◽  
Vol 12 ◽  
pp. S25-S28 ◽  
Author(s):  
Maengsuk Kim ◽  
Il Joon Kang ◽  
Chul Hong Park
Keyword(s):  
Electronic Structure ◽  
First Principle

1H NMR spectra and electronic structure of 3-arylmethyl-idenephthalide and 3-arylthiomethylidenephthalide derivatives

1974 ◽  
Vol 6 (7) ◽  
pp. 400-403 ◽  
Author(s):  
M. Vida ◽  
V. Kellö ◽  
T. Liptaj ◽  
A. Perjéssy ◽  
P. Hrnčiar ◽  
...  
Keyword(s):  
Electronic Structure ◽  
1H Nmr ◽  
Nmr Spectra ◽  
1H Nmr Spectra
Sign in / Sign up

Export Citation Format

Share Document