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Mo scf calculations on isocyanates

✍ Scribed by B.M. Rode; W. Kosmus; E. Nachbaur

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 240 KB
Volume: 17
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)87050-7

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✦ Synopsis

Calculations on some isocyanates h3~1! been performed by rnwn5 of semi-anpiric;ll hl0 methods (CNDO/Z). The NC0 group is found to be nonlinear, in agreement with recent esperimcntai results. Energies, charge densities and bond indices are dkcussd in relation to the stability of these compounds.

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