Title : ( Hydrothermal synthesis, experimental and theoretical characterization of a novelcocrystal compound in the 2:1 stoichiometric ratio containing 6-methyluraciland dipicolinic acid )
Authors: Hossein Eshtiagh Hosseini , H. Aghabozorg , Masoud Mirzaei Shahrabi , S.A. Beyramabadi , Hossein Eshghi , A. Morsali , A. Shokrollahi , R. Aghaei ,
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Abstract
This paper reports the hydrothermal synthesis, experimental and theoretical studies of a novel cocrystal compound in the 2:1 stoichiometric ratio of 6-methyluracil (6mu) and dipicolinic acid (pydcH2) formulated as [6mu]2[pydcH2] (1), for the first time. DFT calculations were performed to access the most possible geometry of the title cocrystal compound. All calculations were carried out with the B3LYP hybrid density functional level and 6-311+G(d,p) basis sets. The vibrational frequencies together with the 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of 1. The theoretical results are in good agreement with the experimental and solution data. The theoretical, solution, and experimental (elemental analysis, mass spectrometry, FTIR, 1H and 13C NMR spectroscopies) results confirmed our proposed structure for 1 in the 2:1 stoichiometric ratio of 6mu and pydcH2, respectively. The protonation and equilibrium constants of 6mu and pydcH2 and constituent systems were determined by potentiometric studies and the corresponding distribution diagrams depicted.
Keywords
, Cocrystal Dipicolinic acid 6, Methyluracil FTIR NMR Mass DFT Solution studies
@article{paperid:1021630,
author = {Eshtiagh Hosseini, Hossein and H. Aghabozorg and Mirzaei Shahrabi, Masoud and S.A. Beyramabadi and Eshghi, Hossein and A. Morsali and A. Shokrollahi and R. Aghaei},
title = {Hydrothermal synthesis, experimental and theoretical characterization of a novelcocrystal compound in the 2:1 stoichiometric ratio containing 6-methyluraciland dipicolinic acid},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
year = {2011},
volume = {78},
number = {78},
month = {January},
issn = {1386-1425},
pages = {1392--1396},
numpages = {4},
keywords = {Cocrystal
Dipicolinic acid
6-Methyluracil
FTIR
NMR
Mass
DFT
Solution studies},
}
%0 Journal Article
%T Hydrothermal synthesis, experimental and theoretical characterization of a novelcocrystal compound in the 2:1 stoichiometric ratio containing 6-methyluraciland dipicolinic acid
%A Eshtiagh Hosseini, Hossein
%A H. Aghabozorg
%A Mirzaei Shahrabi, Masoud
%A S.A. Beyramabadi
%A Eshghi, Hossein
%A A. Morsali
%A A. Shokrollahi
%A R. Aghaei
%J Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
%@ 1386-1425
%D 2011
