2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | 1994 | 1993 | 1992 | 1991 | 1990 | 1989 | 1988 | 1987 | 1986 | 1985 | 1984 | 1983 | 1982 | 1981 | 1980 | 1979 | 1978 | 1977 | 1976 | 1975 | 1974 | 1973 | 1972 | 1971 | 1970 | 1969 | 1968 | 1967 | 1966 | 1965 | 1964 | 1963 | 1962 | 1961 | 500 | 76 | 0

Evidence of structure dependence of hyperpolarizability in octupolar molecules

Authors: Cláudia Cardoso, Paulo Abreu, Fernando Nogueira

Ref.: 2008 APS March Meeting, March 10–14, New Orleans, USA (2008)

Abstract: It was recently reported that second-order hyperpolarizability increases significantly upon introduction of positive charges at the pyridyl end groups in trispyridyl octopolar chromophores, when compared with the neutral species. We performed ab-initio and semi-empirical calculations for the geometries, electronic localization function and first hyperpolarizabilities of a series of 6 trispyridyl molecules in neutral and protonated forms. Ab-initio calculations correctly reproduce the large hyperpolarizability values of the protonated octopolar molecules. Semi-empirical calculations predict somehow smaller hyperpolarizability values but reproduce the trend of the experimental and ab-initio values. Linear response TDDFT calculations are in good agreement with the experimental absorption spectra, reproducing the red-shift of the peaks with protonation. A correlation between the molecular structures and the first hyperpolarizability was established.

URL: meetings.aps.org