In:
Canadian Journal of Chemistry, Canadian Science Publishing, Vol. 79, No. 9 ( 2001-09-01), p. 1366-1375
Abstract:
The semiempirical INDO calculations were carried out to investigate the charge-transfer interaction and to evaluate the second-order nonlinear susceptibilities for a series of fulleropyrrolidinetetrathiafulvalene(C 60 PYTTF) dyads, C 60 PY, and C 60 PY-(CH=CH) n -TTF (n = 06). The equilibrium geometries, electronic structures, and UVvis spectra of these C 60 PYTTFs DBA dyads were determined by using ZINDO methods. On the basis of electronic spectra, we calculated the β for the dyads using the ZINDO-SOS expression, and found that these dyads have relatively large β. The calculated values of β are 48.78, 62.34, 97.90, 123.24, 183.78, 189.43, 193.45, 195.82 × 10 30 esu for C 60 PY and C 60 PY-(CH=CH) n -TTF (n = 06), respectively, which shows the enhancing effect when TTF is introduced. The β significantly increases as n increases from 03; and it tends to be saturated in the end.Key words: ZINDO-SOS, CI, structure, spectra, C 60 PYTTF.
Type of Medium:
Online Resource
ISSN:
0008-4042
,
1480-3291
Language:
English
Publisher:
Canadian Science Publishing
Publication Date:
2001
detail.hit.zdb_id:
1482256-8
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