Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Studies of Dimeric and Polymeric Cadmium Complexes
Aliyeva Qudrat Meshedi,
No information about this author
Munshiyeva Mina Kazim,
No information about this author
Muhammad Ashfaq
No information about this author
et al.
Journal of Molecular Structure,
Journal Year:
2024,
Volume and Issue:
unknown, P. 140516 - 140516
Published: Oct. 1, 2024
Language: Английский
Variation in Structural Features Induced by ortho‐Substituted Benzoate Ligands in Zinc Cyclam‐Based Compounds: Synthesis, Characterization, and Hirshfeld Studies
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(1)
Published: Jan. 1, 2025
Abstract
This
paper
investigates
the
structural
diversity
and
non‐covalent
interactions
in
eight
newly
synthesized
[Zn(II)(cyclam)]
2+
compounds
(
1
–
8
)
featuring
ortho
‐substituted
benzoate
ligands.
Compounds
2
exhibit
1D
polymeric
structures,
wherein
aqua
ligands
bridge
cationic
anionic
units,
resulting
[Zn
(μ‐H
O)
(cyclam)(L)
4
]
compounds.
Here,
L
=
o
‐methyl
,
‐methoxy
cyclam
1,4,8,11‐tetraazacyclotradecane.
Conversely,
using
hydroxy
nitro
substituents
at
position
results
formation
of
zero‐dimensional
3
[Zn(C
10
H
24
N
)(L)
(L
‐hydroxybenzoate
‐nitrobenzoate
).
Interestingly,
application
benzoate,
‐chlorobenzoate,
‐(methylthio)benzoate,
‐aminobenzoate
led
to
significant
variation
crystal
packing,
discrete
ionic
5
.
The
analysis
geometric
descriptors
revealed
disruption
isostructurality
related
isomorphous
upon
switching
substituents.
To
gain
a
deeper
understanding
that
govern
supramolecular
self‐assemblies,
we
conducted
Hirshfeld
surface
on
Language: Английский
Exploring the corrosion resistance of mild steel using Cinnamomum cassia extract as a corrosion inhibitor
Journal of Molecular Structure,
Journal Year:
2025,
Volume and Issue:
1328, P. 141401 - 141401
Published: Jan. 10, 2025
Language: Английский
Reusable Solid-Form Benzimidazole-Based Supramolecular Organogelators for High Efficiency Oil Spill Recovery
Zainab Zainab,
No information about this author
Lijun Zhang,
No information about this author
Caicai Zhang
No information about this author
et al.
Journal of Molecular Structure,
Journal Year:
2025,
Volume and Issue:
unknown, P. 141639 - 141639
Published: Jan. 1, 2025
Language: Английский
Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study
Structural Chemistry,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 24, 2025
Abstract
Curcumin
derivatives
are
bioactive
compounds
with
a
linear
structure
and
an
α,β-unsaturated
β-diketone
moiety.
The
chemical
reaction
of
3-hydroxy-4-methoxybenzaldehyde
cinnamaldehyde
in
DMF
the
presence
acetylacetone
boric
oxide
mixture
resulted
synthesis
curcumin
derivative
named
as
(1E,4Z,6E,8E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-9-phenylnona-1,4,6,8-tetraen-3-one
(
HPTO
).
compound
was
characterized
by
FT-IR,
MS,
1H-,
13C-NMR.
Moreover,
crystal
determined
single
XRD
analysis,
which
displayed
solvent
molecule
along
main
geometry
stabilized
intramolecular
O–H···O
bonding.
adopted
non-planar
conformation
dihedral
angle
between
phenyl
rings
35.1
(1)°.
supramolecular
assembly
numerous
intermolecular
interactions
that
were
explored
Hirshfeld
surface
analysis.
Interaction
energy
calculations
carried
out
at
B3LYP/6-31
g(d,p)
electron
density
level
to
support
experimental
findings.
Void
analysis
performed
order
predict
response
applied
stress.
studied
using
DFT
method,
employing
6-311
basis
set,
evaluate
its
electronic
quantum
properties.
Frontier
molecular
orbitals
states
analyses
revealed
gap
3.08
eV.
This
finding
indicates
compound’s
significant
reactivity
potential
for
notable
biological
activity.
Molecular
docking
studies
cancer
treatment
medication
candidate.
By
multidisciplinary
methodology,
this
research
provides
thorough
understanding
structural
features,
properties,
prospective
pharmaceutical
applications,
paving
way
development
treatment.
Language: Английский
An experimental and theoretical investigation on the structural, spectroscopic (IR and UV-Vis) and static/frequency-dependent nonlinear optical properties for a novel high-spin Mn(II) complex of 3,5-difluoropyridine-2-carboxylic acid
Journal of Molecular Structure,
Journal Year:
2025,
Volume and Issue:
unknown, P. 142191 - 142191
Published: March 1, 2025
Language: Английский
Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation
Journal of Molecular Structure,
Journal Year:
2024,
Volume and Issue:
1327, P. 141156 - 141156
Published: Dec. 27, 2024
Language: Английский
Structural asymmetry, physicochemical characterization and optical properties of a new luminescent zero dimensional organic-inorganic hybrid compound
Eya Toumi,
No information about this author
Nour Elleuch,
No information about this author
Sergiu Shova
No information about this author
et al.
Results in Chemistry,
Journal Year:
2024,
Volume and Issue:
unknown, P. 101879 - 101879
Published: Oct. 1, 2024
Language: Английский
Isolation and In-depth Characterization of Degradation Products of Lercanidipine Hydrochloride Under Acid-mediated Hydrolysis: Transformation of Dihydropyridine Moiety to Cyclohexenone
Mahesh Ranga,
No information about this author
Arun Kumar Modini,
No information about this author
Anil Kumar Nallajarla
No information about this author
et al.
Journal of Molecular Structure,
Journal Year:
2024,
Volume and Issue:
unknown, P. 141095 - 141095
Published: Dec. 1, 2024
Language: Английский