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Effect of molecular and crystal structure ofN-naphthylurethanes (carbamates) on their IR spectra

✍ Scribed by I. A. Zavodov; L. I. Maklakov; E. G. Atovmyan


Publisher
Springer
Year
1998
Tongue
English
Weight
325 KB
Volume
47
Category
Article
ISSN
1573-9171

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Density functional theory with the combined Becke3-LYP exchange᎐correlation energy w Ž . x Ž . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ž . molecular parameters geometries, rotational constants, dipole moments and vibrational Ž . IR spectra harmonic wavenumb