Ionization energies and photoelectron spectra of fat-soluble vitamins in the gas phase: a theoretical study

RSC Advances ◽  
2014 ◽  
Vol 4 (68) ◽  
pp. 35975-35987 ◽  
Author(s):  
Fatemeh Abyar ◽  
Hossein Farrokhpour
Keyword(s):  
Retinoic Acid ◽  
Gas Phase ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Photoelectron Spectra ◽  
Ionization Energies ◽  
Fat Soluble Vitamins

The electronic structures and photoelectron spectra of several fat-soluble vitamins including A (all-trans-retinol and its two derivatives, 13-cis-retinoic acid and all-trans-retinoic acid), D2, D3, E (consisting of α-tocopherol, β-tocopherol, γ-tocopherol and δ-tocopherol) and K were studied theoretically in this work.

The Hei and HeH Photoelectron Spectra of [Fe*?3-C3H5(CO)3X] and [Fe^3-C4H7 (CO)3X] (X = Cl, Br, I) and [CoC3H5(CO)3]

1982 ◽  
Vol 37 (2) ◽  
pp. 179-185 ◽  
Author(s):  
Jaap N. Louwen ◽  
Jaap Hart ◽  
Derk J. Stufkens ◽  
Ad Oskam
Keyword(s):  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Lone Pair ◽  
Iron Complexes ◽  
Photoelectron Spectra ◽  
Pair Type ◽  
Ionization Energies ◽  
Uv Photoelectron Spectroscopy

Abstract By means of UV photoelectron spectroscopy (UPS) the electronic structures of [Feη3.C3H5(CO)3X], [Feη3-(2-CH3C3H4)(CO)3X] (X = Cl, Br, I) and [Co(C3H5)(CO)3] have been studied. Detailed assignments are possible and surprisingly low ionization energies (as low as 8.19 eV) are found for iodine lone pair type Orbitals. From the spectra a large difference in π backbonding is found between the cobalt and iron complexes

He I Photoelectron Spectra and Gas-Phase Electronic Structures of End-Functionalized [3]- and [5]-Ladderanes

2008 ◽  
Vol 112 (7) ◽  
pp. 1493-1496 ◽  
Author(s):  
Tomislav Friščić ◽  
Leo Klasinc ◽  
Branka Kovač ◽  
Leonard R. MacGillivray
Keyword(s):  
Gas Phase ◽  
Electronic Structures ◽  
Photoelectron Spectra

Experimental and theoretical study of the electronic structures of sulphuryl fluoride and perchloryl fluoride

1972 ◽  
Vol 328 (1574) ◽  
pp. 401-411 ◽  
Keyword(s):  
Fine Structure ◽  
High Resolution ◽  
Ab Initio ◽  
Excellent Agreement ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Central Atom ◽  
Photoelectron Spectra ◽  
Vertical Ionization Potentials ◽  
Perchloryl Fluoride

High resolution photoelectron spectra, obtained with He I (58.4 nm), He II (30.4 nm) and Ne I (73.6 nm) resonance radiation, are reported for SO 2 F2 and ClO 3 F. Vertical ionization potentials (i.p.), and in many cases estimates of adiabatic i.p. also, are tabulated for both of the compounds. Ab initio s.c.f.m.o. calculations of the electronic structures are also presented. The calculations indicate considerable participation by 3d orbitals of the central atom in both molecules, and some support for this may be drawn from the excellent agreement of eigenvalues with the measured i.p. In both molecules detailed vibrational fine structure is observed, and this may be correlated well with the calculated bonding character.

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

scholarly journals An MO-Theoretical Study of the Electronic Structures of Formyloxyl and Acetoxyl Radicals

1977 ◽  
Vol 50 (5) ◽  
pp. 1339-1340 ◽  
Author(s):  
Osamu Kikuchi ◽  
Kayoko Utsumi ◽  
Keizo Suzuki
Keyword(s):  
Electronic Structures ◽  
Theoretical Study
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