Organoselenium( II ) halides containing the pincer 2,6-(Me 2 NCH 2 ) 2 C 6 H 3 ligand – an experimental and theoretical investigation
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/2507
comunitat-uji-handle3:10234/6973
comunitat-uji-handle4:
INVESTIGACIONMetadata
Title
Organoselenium( II ) halides containing the pincer 2,6-(Me 2 NCH 2 ) 2 C 6 H 3 ligand – an experimental and theoretical investigationAuthor (s)
Date
2014Publisher
Royal Society of ChemistryISSN
1477-9226; 1477-9234Type
info:eu-repo/semantics/articleVersion
info:eu-repo/semantics/acceptedVersionSubject
Abstract
New organoselenium(
II
)halidesofthetype[RSe]
+
X
−
[R = 2,6-(Me
2
NCH
2
)
2
C
6
H
3
;X=Cl(
2
), Br (
3
), I (
4
)] were
prepared by cleavage of the Se
–
Se bond in R
2
Se
2
(
1
)withS ... [+]
New organoselenium(
II
)halidesofthetype[RSe]
+
X
−
[R = 2,6-(Me
2
NCH
2
)
2
C
6
H
3
;X=Cl(
2
), Br (
3
), I (
4
)] were
prepared by cleavage of the Se
–
Se bond in R
2
Se
2
(
1
)withSO
2
Cl
2
followed by halogen exchange when organo-
selenium chloride was treated with NaBr or KI. The reaction between
2
and R
’
2
MCl
n
resulted in new ionic
[RSe]
+
[R
’
2
MCl
n
+1
]
−
[R
’
=2-(Me
2
NCH
2
)C
6
H
4
,
n
=1,M=Sb(
5
), Bi (
6
); R
’
=Ph,M=Sb,
n
=1(
7
)or
n
=3(
8
)]
species. All new compounds were investigated in solution by multinuclear NMR spectroscopy (
1
H,
13
C,
77
Se,
2D experiments) and mass spectrometry. The ionic nature of
2
and the antimonates species was con
fi
rmed
by conductivity studies. The molecular structures of [{2,6-(Me
2
NCH
2
)
2
C
6
H
3
}Se]
+
Cl
−
·
n
H
2
O(
2
·H
2
Oand
2
·2H
2
O) and [{2,6-(Me
2
NCH
2
)
2
C
6
H
3
}Se]
+
[Ph
2
SbCl
4
]
−
(
8
), respectively, were established by single-crystal X-ray
di
ff
raction, pointing out that the ionic nature of the
se compounds is also preserved in the solid state,
with both nitrogen atoms strongly
trans
coordinated to the selenium atom of the cation. Theoretical
calculations carried out at the DFT level were exploite
d to investigate the nature of the bonding in compounds
2
–
4
and the free cation [RSe]
+
(
2a
). A topological analysis based on the theory of Atoms-In-Molecules (AIM)
and Electron Localization Function (ELF) jointly to a
Natural Bond Orbital (NBO) approach was used to shed
light on the e
ff
ect of the nature of the halogen specie
s X on the bonding within the 3c-4e N
–
Se
–
Nmoiety [-]
Is part of
Dalton Transactions, 2014, 43Rights
This journal is © The Royal Society of Chemistry 2014
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