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Journal ArticleDOI

Core-electron binding energies for compounds of boron, carbon, and chromium

01 Mar 1970-Inorganic Chemistry (American Chemical Society)-Vol. 9, Iss: 3, pp 612-615
TL;DR: Boron 1~ and chromium 3E binding energies have been measured for 25 boron compounds and 17 chromium compounds and the data correlate linearly with calculated atomic charges.
Abstract: Boron 1~ and chromium 3E binding energies have been measured for 25 boron compounds and 17 chromium compounds. The data correlate linearly with calculated atomic charges. A linear correlation is also demonstrated for CNDO~calculated atomic charges and carbon 1~ binding energies determined by other workers.

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UCRL-19083

  • Some preliminary iterative extended Hlickel calculations, (see calculation section) vrere completed for a fevr of the chromium compounds; the results are given in Table V .
  • In all cases the configuration of the chromium atom was assumed, and the calculations were iterated until all atom charges in the molecule were self-consistent to within 0.05.
  • For purposes of plotting a weighted average was used.

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Lawrence Berkeley National Laboratory
Recent Work
Title
CORE-ELECTRON BINDING ENERGIES FOR COMPOUNDS OF BORON, CARBON AND
CHROMIUM
Permalink
https://escholarship.org/uc/item/2hc6r2zd
Authors
Henrickson, D.N.
Hollander, J.M.
Jolly, W.L.
Publication Date
1969-09-01
eScholarship.org Powered by the California Digital Library
University of California

Submitted
to
Inorganic
Chemistry
UCRL-19083
Pre
print
d·Z
CORE-ELECTRON
BINDING
ENERGIES
FOR
COMPOUNDS
OF
BORON,
CARBON
AND
CHROMIUM
D.
N.
Henrickson,
J.
M.
Hollander,
and
W.
L.
Jolly
September
1969
AEC
Contract
No.
W
-7405
-eng
-48
TWO-WEEK
LOAN
COPY
This
is
a library Circulating
Copy
which
may
be
borrowed
for
two
weeks.
for a
personal
retention
copy,
call
Tech.
Info.
Dioision,
Ext.
5545
c::
0
?;:!
LAWRENCE
RADIATION
LABORATORY~t
H~
UNIVERSITY
of
CALIFORNIA
BERKELEY
w

DISCLAIMER
This document was prepared
as
an account
of
work sponsored
by
the United States
Government. While this document is believed
to
contain correct information, neither the
United States Government nor any agency thereof, nor the Regents
of
the University
of
California, nor any
of
their employees, makes any warranty, express or implied, or
assumes any legal responsibility for the accuracy, completeness, or usefulness
of
any
information, apparatus, product, or process disclosed, or represents that its use would not
infringe privately owned rights. Reference herein to any specific commercial product,
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necessarily constitute or imply its endorsement, recommendation, or favoring by the
United States Government or any agency thereof, or the Regents
of
the University of
California. The views and opinions
of
authors expressed herein do not necessarily state or
reflect those
of
the United States Government or any agency thereof or the Regents
of
the
University
of
California.

'
l'
UCRL-19083
Core-Electron
Binding
Energies
for
Compounds
of
Boron, Carbon and Chromium
D.
N.
Hendrickson,
J.
M.
Hollander,
and
W.
L.
Jolly
Contribution
from
the
Department
of
Chemistry
of
the
University
of
California
and
the
Inorganic
Materials
Research
and
Nuclear
Chemistry
Divisions
of
the
Lawrence
Radiation
Laboratory,
Berkeley,
California
94720
ABSTRACT
Boron
1~
and chromium
3E
binding
energies
have
been
measured
for
25
boron
compounds and
17
chromium compounds. The
data
correlate
linearly
with
calculated
atomic
charges.
A
linear
correlation
is
also
demonstrated
for
CNDO~calculated
atomic
charges
and
carbon
1~
binding
energies
determined
by
other
workers.

UCRL-19083
INrRODUCTION
~
Core-electron
binding
energies
for
several
elements
in
a wide
variety
1
of
compounds have
been
determined
by
X-ray-photoelectron
spectroscopy
(XPS)
(1)
A
review
of
many
aspects·of
XPS
can
be.found
inK.
Siegbahn,
c.
Nordling,
A. Fahlman, R. Nordberg,
K.
Hamrin,
J.
Hedman,
G.
Johansson,
T. Bergmark,
S.-E.
Karlsson,
J,
Lindgren
and
Lindberg,
"ESCA
Atomic
Molecular
and
Solid
State
Structure
Studied
by
Means
of
Electron
Spectroscopy,"
Almgvist
and
Wiksells
AB,
Stockholm
(1967).
lhes~.
energies
have
been
correlated
with
atomic·
charges
calculated·
from
molecular
orbital
eigenfunctions.
2
-
4
·
Although
it
has
been
pointed:>
out
that,
from
(2)
For
nitrogen
compoUnds
see:
J.
M.
Hollander,
D.
N.
Hendrickson,
and
w.
L.
Jolly,
:I.·
Chem.
Phys.,
49,
3315
(1968);
D.
N.
Hendrickson,
J.
M.
Hollander,
and
w.
L.
Jolly,
submitted
to
Inorg.
Chem.
(3)
For
carbon
compounds
see:
R.
Nordberg,
U.
Gelius,
P.
F.
Heden,
J,
Hedman,
c.
Nordling,
K.
Siegbahn,
and
B.
J.
Lindberg,
su~mitted
to
Arkiv.
f8r
Kemi.
(4)
For
phosphorus compound's
see:
M.
Pelavi'n,
D.
N
..
Hend:.i:'ickson,
J~
M
Hollander,
and
w.
L.
Jolly,
submitted
to
Phys.
Chem.
(5)
W.
L.
Jolly
and
D.
N~
Hendrickson,
to
be
published~

Citations
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Journal ArticleDOI
TL;DR: In this article, the photoelectron spectra of some 40 transition metal compounds have been measured using AlKα(1487 eV) and MgKα (1254 eV), and the chemical shifts of the core electrons and related these results to a calculated charge based on Pauling's electronegativities.
Abstract: The photoelectron spectra of some 40 transition metal compounds have been measured using AlKα(1487 eV) and MgKα(1254 eV) x‐rays. The compounds included both simple salts (halides and chalcogenides) and hexacoordinated complexes (cyano‐ and fluoro‐) of Cr(III), Mn(II, III), Fe(II, III), and Co(III). From these data we have determined the chemical shifts of the core electrons and related these results to a calculated charge based on Pauling's electronegativities. In addition, multiplet splitting has been obtained for photoionization in the 3s shell and is discussed in terms of the exchange interaction between the partially filled 3s and 3d orbitals. To help in this explanation, calculations were made using both (1) Hartree‐Fock solutions of the wavefunctions for free ions and (2) a qualitative evaluation of the behavior of the exchange integral. The value of using x‐ray photoelectron spectroscopy for studying chemical bonding for transition metal compounds is amply illustrated.

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TL;DR: In this article, the binding energy shifts of aliphatic saturated compounds, carbonyl compounds, and some aromatic compounds were measured by ESCA and compared with results of semi-empirical and ab initio molecular orbital calculations on free molecules.
Abstract: Carbon 1s energies are measured by ESCA for a series of aliphatic saturated compounds, carbonyl compounds, and some aromatic compounds. For convenient use in chemical structure analysis the binding energy shifts are correlated with a charge parameter obtained from electronegativity considerations. The shifts are also analyzed in terms of group shifts from which group electronegativities are derived. A comparison is made between the shifts in solid and gaseous samples and it is shown that solid state effects are small for non-ionic compounds. The observed shifts are then compared with results of semi-empirical and ab initio molecular orbital calculations on free molecules. The theoretical calculations are simplified by use of an electrostatic potential model.

519 citations

Journal ArticleDOI
10 Nov 2011-ACS Nano
TL;DR: It is demonstrated that even for a comparatively small diboronic acid monomer a direct thermally activated polymerization into extended COF monolayers is achievable and a thermal treatment under reversible reaction conditions facilitates on-surface ripening associated with a striking increase of the domain size.
Abstract: Two different straightforward synthetic approaches are presented to fabricate long-range-ordered monolayers of a covalent organic framework (COF) on an inert, catalytically inactive graphite surface. Boronic acid condensation (dehydration) is employed as the polymerization reaction. In the first approach, the monomer is prepolymerized by a mere thermal treatment into nanocrystalline precursor COFs. The precursors are then deposited by drop-casting onto a graphite substrate and characterized by scanning tunneling microscopy (STM). While in the precursors monomers are already covalently interlinked into the final COF structure, the resulting domain size is still rather small. We show that a thermal treatment under reversible reaction conditions facilitates on-surface ripening associated with a striking increase of the domain size. Although this first approach allows studying different stages of the polymerization, the direct polymerization, that is, without the necessity of preceding reaction steps, is desi...

208 citations


Additional excerpts

  • ...7 eV coincides well with previously reported values for a chlorine-substituted phenyl boronic acid.(57) Yet, both intensity and line shape of the C1s peak are different between the BDBA film and COF monolayer: the BDBA film exhibits a symmetric main peak at 284....

    [...]

Journal ArticleDOI
TL;DR: In this paper, a number of typical transition metal borides have been studied using ESCA; for the sake of comparison, spectra have been obtained as well on aluminium borsides as on other boron compounds.

144 citations