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Self‐assembly structure of the levulinic acid–melamine lattice
Author(s) -
Venkatraman Ramaiyer,
Ray Paresh Chandra,
Choi Chan Soo
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20241
Subject(s) - melamine , chemistry , levulinic acid , density functional theory , adduct , basis set , hydrogen bond , ab initio , fourier transform infrared spectroscopy , spectroscopy , infrared spectroscopy , computational chemistry , crystallography , molecule , organic chemistry , catalysis , chemical engineering , physics , quantum mechanics , engineering
Equimolar amounts of levulinic acid and melamine formed a self‐assembled unit through a hydrogen‐bonding network. Room‐temperature single‐crystal diffraction studies and FTIR spectroscopy of the system indicated adduct formation between melamine and levulinic acid. Ab initio Hartree–Fock (HF) and density functional theory (DFT) calculations, using the 6‐31G(d,p) basis set, have been performed to investigate the gas‐phase structure and IR frequencies. The theoretical parameters (geometry and vibrational frequencies) predicted by HF and DFT methods for the adduct are in good agreement with the experimental data. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004