Title : ( Synthesis, X-ray crystallography characterization, vibrational spectroscopy, and DFT theoretical studies of a new organic–inorganic hybrid material )
Authors: Mohammad Hasan Alizadeh Ghanad , Hossein Eshtiagh Hosseini , Masoud Mirzaei Shahrabi , Alireza Salimi , Hossein Razavi ,
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Abstract
A new hybrid material based on polyoxomolybdate, [C2H6N2O–H]3[(PO4)Mo12O36] 3H2O (1), has been synthesized and characterized by elemental analysis, infrared and mass spectroscopy, proton nuclear magnetic resonance and single-crystal X-ray diffraction. Compound 1 crystallizes in the hexagonal system, space group R-3, a = 19.0833(6) A ° , c = 20.8672(13) A ° , V = 581.1(5) A ° 3, Z = 6, R1 = 0.0202, wR2 = 0.0508. The methyluronium moiety and 12-molybdophosphate anion are held together in a network through hydrogen-bonding and electrostatic interactions. Each methylurea molecule, which is protonated, is stabilized via present strong hydrogen bonding with water molecules in the unit cell. Since this strong hydrogen bonding can play an important role in the formation of unique novelty of titled supramolecular network, we have carried out theoretical calculations on geometrical parameters, stabilization energies, and atomic charges based on natural bond orbital (NBO) analyses and then have compared with those of the neutral methylurea molecule. Our calculations have been done with the B3LYP method of density functional theory (DFT).
Keywords
, Polyoxomolybdate Organic–inorganic hybrid Single, crystal X, ray diffraction Vibrational frequencies DFT
@article{paperid:1022286,
author = { Alizadeh Ghanad, Mohammad Hasan and Eshtiagh Hosseini, Hossein and Mirzaei Shahrabi, Masoud and Salimi, Alireza and Hossein Razavi},
title = {Synthesis, X-ray crystallography characterization, vibrational spectroscopy, and DFT theoretical studies of a new organic–inorganic hybrid material},
journal = {Structural Chemistry},
year = {2008},
volume = {19},
number = {1},
month = {February},
issn = {1040-0400},
pages = {155--164},
numpages = {9},
keywords = {Polyoxomolybdate
Organic–inorganic hybrid Single-crystal
X-ray diffraction Vibrational frequencies DFT},
}
%0 Journal Article
%T Synthesis, X-ray crystallography characterization, vibrational spectroscopy, and DFT theoretical studies of a new organic–inorganic hybrid material
%A Alizadeh Ghanad, Mohammad Hasan
%A Eshtiagh Hosseini, Hossein
%A Mirzaei Shahrabi, Masoud
%A Salimi, Alireza
%A Hossein Razavi
%J Structural Chemistry
%@ 1040-0400
%D 2008
