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Ab initio studies on polymers: all-trans polymethineimine

✍ Scribed by Alfred Karfen

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 384 KB
Volume: 64
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)80517-5

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✦ Synopsis

Ab initio crystal orbit31 ca1cuIation.s have been performed on the orgzmic poIymerpo?ymerhineimine. A structure with ~c=,I = 1.159 A, rC_N = 1.388 A, 'C-H = 1.095 A. and L CNC = 121.0° has been found to yieId the lowest rod energy per unit cell for the aII-tmns conformation. Hence, poIymethineimine IS predrcted to be more stable in a structure :ith alternating carbon-nitrogen bond distances than in an equidistant one, in compIete analogy to the previously studied systems polyyneand all-tmns polyene. The most importwtr force constants, the band structure and the density of states are discussed 3s well.

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