Journal
STRUCTURAL CHEMISTRY
Volume 21, Issue 1, Pages 213-219Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-009-9566-1
Keywords
3-[(1E)-N-ethylethanimidoyl]-4-hydroxy-6-methyl-2H-pyran-2-one; DFT; HF; GIAO; H-1; C-13 NMR; IR spectra; Vibrational assignment; HOMO-LUMO; First hyperpolarizability
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The molecular geometric optimization, vibrational frequencies, and gauge-including atomic orbital (GIAO) H-1 and C-13 chemical shift values of 3-[(1E)-N-ethylethanimidoyl]-4-hydroxy-6-methyl-2H-pyran-2-one have been investigated by using ab initio Hartree-Fock (HF) and density functional method (B3LYP: Becke-3-Lee-Yang-Parr) with 6-31G(d) and 6-31++G(d,p) basis sets. Also, the first hyperpolarizabilities have been calculated at the HF and B3LYP levels employing the corresponding basis sets. To understand this phenomenon in the context of molecular orbital picture, we examined the molecular HOMOs and molecular LUMOs generated via HF and B3LYP levels. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. Data of 3-[(1E)-N-ethylethanimidoyl]-4-hydroxy-6-methyl-2H-pyran-2-one display significant second-order molecular nonlinearity and provide the basis for design of efficient nonlinear optical materials.
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