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Vibrational spectra of 4-methylimidazole: assignment of modes and calculation of Raman and resonance Raman intensities at the ab initio 6-31G level

✍ Scribed by M. Majoube; Ph. Millié; G. Vergoten

Book ID: 107807181
Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 995 KB
Volume: 344
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(94)08412-b

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The structural parameters and conformational stabilities of the trans (the CÈCl bond is trans to the phosphorus lone pair) and gauche rotamers of chloromethyldichlorophosphine, were obtained from ab initio cal-ClCH 2 PCl 2 , culations up to the MP2/6-311 + G\*\* level. In each case the gauche form w