Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5284
Title: | Molecular structure and vibrational spectra of methyl cyanoacetate: an FT-IR, raman and ab initio molecular orbital study | Authors: | Neta, João Miguel F. Fausto, Rui |
Keywords: | Methyl cyanoacetate; Molecular structure; Infrared spectrum; Raman spectrum; Molecular orbital calculations | Issue Date: | 1998 | Citation: | Journal of Molecular Structure. 443:1-3 (1998) 41-56 | Abstract: | The results of a combined vibrational and structural study of methyl cyanoacetate undertaken by Raman and infrared spectroscopy, and ab initio SCF-MO calculations are presented. It is shown that for the isolated molecule situation, as well as in the liquid phase, methyl cyanoacetate exists as a mixture of two main conformers of similar energies, differing by the relative orientation of the NC---C---C=O axis (the syn and skew forms, having a NC---C---C=O dihedral angle equal to 0° and in the ± 140° region, respectively). In the crystalline state, only the thermodynamically most stable syn conformer remains. The ab initio SCF-MO optimized geometries of the various possible conformers, their relative stabilities, dipole moments and harmonic force-fields are presented, and the conformational dependence of some relevant structural parameters is used to characterise the most important intramolecular interactions present in the various forms studied. Finally, results of a normal mode analysis based on the ab initio calculated vibrational spectra are used to help interpret the experimental vibrational data, enabling a detailed assignment of both Raman and infrared spectra. | URI: | https://hdl.handle.net/10316/5284 | DOI: | 10.1016/S0022-2860(97)00361-X | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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