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Vibrational spectrum and molecular structure of methoxyallene

✍ Scribed by S.V. Eroshchenko; L.M. Sinegovskaya; O.A. Tarasova; Yu.L. Frolov; B.A. Trofimov; I.S. Ignatyev

Book ID
108007587
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
597 KB
Volume
46
Category
Article
ISSN
1386-1425

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The molecular structure and vibrational spectrum of 4-chlorostyrene have been investigated by ab initio and DFT calculations combined with infrared/Raman and Inelastic Neutron Scattering (INS) spectroscopies. The molecular geometry has been optimized at different levels of theory, RHF, MP2, B3LYP an