Study of the valence-electronic structure of UF4, ThF4, UCl4 and ThCl4 in the gas phase and in the solid state

1981 ◽  
Vol 77 (7) ◽  
pp. 1273 ◽  
Author(s):  
John M. Dyke ◽  
Graham D. Josland ◽  
Alan Morris ◽  
Philip M. Tucker ◽  
John W. Tyler
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Gas Phase ◽  
Valence Electronic Structure

Photoelectron spectra and electronic structure of cyanoguanidine in the gas phase and solid state

1981 ◽  
Vol 77 (4) ◽  
pp. 683 ◽  
Author(s):  
David Briggs ◽  
Martyn F. Guest ◽  
Ian H. Hillier ◽  
Michael J. Knight ◽  
Alastair A. MacDowell
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Gas Phase ◽  
Photoelectron Spectra

scholarly journals Conclusively Addressing the CoPc Electronic Structure: A Joint Gas-Phase and Solid-State Photoemission and Absorption Spectroscopy Study

2017 ◽  
Vol 121 (47) ◽  
pp. 26372-26378 ◽  
Author(s):  
T. Zhang ◽  
I. E. Brumboiu ◽  
V. Lanzilotto ◽  
J. Lüder ◽  
C. Grazioli ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Gas Phase ◽  
Absorption Spectroscopy ◽  
Spectroscopy Study

scholarly journals Self-association of organic solutes in solution: a NEXAFS study of aqueous imidazole

2015 ◽  
Vol 179 ◽  
pp. 269-289 ◽  
Author(s):  
M. J. Thomason ◽  
C. R. Seabourne ◽  
B. M. Sattelle ◽  
G. A. Hembury ◽  
J. S. Stevens ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Gas Phase ◽  
Computational Modelling ◽  
Organic Solutes ◽  
Nexafs Spectrum ◽  
Structural Environment ◽  
Self Association ◽  
X Ray Absorption ◽  
Complete Interpretation

N K-edge near-edge X-ray absorption fine-structure (NEXAFS) spectra of imidazole in concentrated aqueous solutions have been acquired. The NEXAFS spectra of the solution species differ significantly from those of imidazole monomers in the gas phase and in the solid state of imidazole, demonstrating the strong sensitivity of NEXAFS to the local chemical and structural environment. In a concentration range from 0.5 to 8.2 mol L−1 the NEXAFS spectrum of aqueous imidazole does not change strongly, confirming previous suggestions that imidazole self-associates are already present at concentrations more dilute than the range investigated here. We show that various types of electronic structure calculations (Gaussian, StoBe, CASTEP) provide a consistent and complete interpretation of all features in the gas phase and solid state spectra based on ground state electronic structure. This suggests that such computational modelling of experimental NEXAFS will permit an incisive analysis of the molecular interactions of organic solutes in solutions. It is confirmed that microhydrated clusters with a single imidazole molecule are poor models of imidazole in aqueous solution. Our analysis indicates that models including both a hydrogen-bonded network of hydrate molecules, and imidazole–imidazole interactions, are necessary to explain the electronic structure evident in the NEXAFS spectra.

scholarly journals A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase

2021 ◽  
Author(s):  
Elena Molteni ◽  
Giuseppe Mattioli ◽  
Paola Alippi ◽  
Lorenzo Avaldi ◽  
Paola Bolognesi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Systematic Study ◽  
Energy Levels ◽  
Electronic Energy ◽  
Photoelectron Spectra ◽  
Electronic Energy Levels ◽  
Valence Electronic Structure

The electronic energy levels of cyclo(Glycine-Phenylalanine), cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) cyclic Glycine-Phenylalanine, Tryptophan-Tyrosine and Tryptophan-Tryptophan dipeptides are investigated with a joint experimental and theoretical ap- proach. Experimentally, valence photoelectron spectra in...

Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory

2006 ◽  
Vol 73 (19) ◽  
Author(s):  
Navit Dori ◽  
Mahesh Menon ◽  
Lennart Kilian ◽  
Moritz Sokolowski ◽  
Leeor Kronik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Tetracarboxylic Acid ◽  
Valence Electronic Structure

Spontaneous Generation of Stable Pnictinyl Radicals from “Jack-in-the-Box” Dipnictines:  A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization1

2001 ◽  
Vol 123 (37) ◽  
pp. 9045-9053 ◽  
Author(s):  
Sarah L. Hinchley ◽  
Carole A. Morrison ◽  
David W. H. Rankin ◽  
Charles L. B. Macdonald ◽  
Robert J. Wiacek ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Investigation ◽  
Spontaneous Generation

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers

2017 ◽  
Vol 139 (46) ◽  
pp. 16696-16707 ◽  
Author(s):  
Andrey A. Fokin ◽  
Tatyana S. Zhuk ◽  
Sebastian Blomeyer ◽  
Cristóbal Pérez ◽  
Lesya V. Chernish ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Interaction Effects ◽  
Dispersion Interaction ◽  
London Dispersion ◽  
Solid State Structures
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