A THEORETICAL STUDY OF BISTABILITY OF POLYDIACETYLENE: TCDU(poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)
2001 ◽
Vol 15
(28n30)
◽
pp. 3821-3824
Keyword(s):
We performed a first-principles calculation of typical polydiacetylene (PDA), TCDU (poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)). Potential energy curves (PEC's) as a function of two bond lengths of the backbone chain are presented. The present PEC's show that TCDU has only an acetylene-type stable structure and a butatriene-type structure is unstable, consistent with our previous calculations with a geometry optimization procedure. This result is in contrast to the case of a hypothetical hydrogen-substituted PDA where a butatriene-type structure is obtained as a meta-stable structure.
2008 ◽
Vol 866
(1-3)
◽
pp. 79-80
◽
Keyword(s):
2006 ◽
Vol 39
(20)
◽
pp. 4341-4341
2005 ◽
Vol 122
(3)
◽
pp. 034101
◽
2020 ◽
Vol 1445
◽
pp. 012008
Keyword(s):
2019 ◽
Vol 118
(3)
◽
pp. e1605098
◽
2000 ◽
Vol 2
(11)
◽
pp. 2471-2480
◽
2006 ◽
Vol 39
(18)
◽
pp. 3815-3832
◽