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Infrared Spectroscopy of Carbon Materials: A Quantum Chemical Study of Model Compounds

✍ Scribed by Fuente, E.; Menéndez, J. A.; Díez, M. A.; Suárez, D.; Montes-Morán, M. A.

Book ID
120044969
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
407 KB
Volume
107
Category
Article
ISSN
0022-3654

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The merocyanine 540 MC540 model compounds have been studied using the ab initio Hartree᎐Fock method and the density functional theory. The standard Ž . 6-31G d,p basis set was employed in the calculations. The predicted molecular parameters, dipole moments, and vibrational frequencies reveal the imp