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

The photoelectron spectra and electronic structure of 2-carbonyl furans

1990 ◽  
Vol 68 (5) ◽  
pp. 747-754 ◽  
Author(s):  
Dieter Klapstein ◽  
Charles D. MacPherson ◽  
Robert T. O'Brien
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
Gas Phase ◽  
Carbonyl Group ◽  
Ionization Energy ◽  
Furan Ring ◽  
Photoelectron Spectra ◽  
Energy Bands ◽  
Rotational Isomers ◽  
Inductive Effects

The He(I), λ = 58.4 nm, photoelectron spectra of a series of six 2-carbonyl furans and 2-furonitrile have been measured in the gas phase. The low ionization energy bands are assigned to photoionizations from π orbitals of the furan ring, orbitals localized on the carbonyl group, and orbitals of the carbonyl substituents. Changes in ionization energies within the series can be rationalized in terms of the relative conjugative and inductive effects of the substituents. Substituent inductive effects were found to be dominant. The relatively broad vibrational fine structure on the low IE bands of the carbonyl furans could result from the presence of rotational isomers of the species. Keywords: photoelectron spectra, 2-carbonyl furans, molecular orbitals.

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...

Photoelectron Spectra and Electronic Structure of Some Steroids

1985 ◽  
Vol 40 (7) ◽  
pp. 706-708 ◽  
Author(s):  
N. Bhacca ◽  
L. Klasinc
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Electronic Effect ◽  
Photoelectron Spectra ◽  
Keto Group ◽  
Cyclic Hydrocarbons

Gas phase Hel photoelectron spectra of 5ɑ-androstane, 5ɑ-androstan-3-one and 5ɑ-androstan- 17-one compared with those of other saturated cyclic hydrocarbons and ketones indicated that the electronic effect of a keto group in steroids is rather local i.e. extending over about two rings.

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