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- W2019184400 endingPage "78" @default.
- W2019184400 startingPage "59" @default.
- W2019184400 abstract "Equilibrium geometries, APT and NPA charge densities, dipole moments, and linear and quadratic polarizabilities of the five-membered chalcogenophenes C4H4X (X = O, S, Se, Te) were calculated by means of the all-electron conventional ab initio and density functional theory methods (S-null, B3-null, S-VWN and B3-LYP) using the specifically optimized Dougherty-Spackman and Sadlej basis sets. Very good agreement is found between theoretical and available experimental data. The results highlight the heteroatom and electron correlation effects on the molecular properties. Both linear and quadratic dipole polarizabilities increase steadily as the atomic number increases, the trend along the series being dominated by the heteroatom property and by the stability of the molecule. Possible correlations between dipole (hyper)polarizability and aromaticity, hardness, and electronic structure were investigated and briefly discussed. The exaltation polarizability parameter τ, a possible new aromaticity index, together with atomization energy evaluations, suggest that, in addition to molecular size effects, thermodynamic stability factors determine the average dipole polarizability values." @default.
- W2019184400 created "2016-06-24" @default.
- W2019184400 creator A5011255486 @default.
- W2019184400 creator A5064265200 @default.
- W2019184400 date "1998-04-01" @default.
- W2019184400 modified "2023-10-12" @default.
- W2019184400 title "(Hyper)polarizability of chalcogenophenes C4H4X (X = O, S, Se, Te) Conventional ab initio and density functional theory study" @default.
- W2019184400 cites W1580729116 @default.
- W2019184400 cites W1720713552 @default.
- W2019184400 cites W1963984562 @default.
- W2019184400 cites W1965610982 @default.
- W2019184400 cites W1967174168 @default.
- W2019184400 cites W1969614268 @default.
- W2019184400 cites W1969731419 @default.
- W2019184400 cites W1970459435 @default.
- W2019184400 cites W1970982389 @default.
- W2019184400 cites W1971103876 @default.
- W2019184400 cites W1974486018 @default.
- W2019184400 cites W1976158360 @default.
- W2019184400 cites W1976538950 @default.
- W2019184400 cites W1976939198 @default.
- W2019184400 cites W1977484451 @default.
- W2019184400 cites W1980617928 @default.
- W2019184400 cites W1983427409 @default.
- W2019184400 cites W1985536544 @default.
- W2019184400 cites W1986267673 @default.
- W2019184400 cites W1986391804 @default.
- W2019184400 cites W1986465334 @default.
- W2019184400 cites W1989001433 @default.
- W2019184400 cites W1989173947 @default.
- W2019184400 cites W1991206756 @default.
- W2019184400 cites W1991725169 @default.
- W2019184400 cites W1991923892 @default.
- W2019184400 cites W1992008133 @default.
- W2019184400 cites W1993635588 @default.
- W2019184400 cites W1993951333 @default.
- W2019184400 cites W1995378998 @default.
- W2019184400 cites W1997943043 @default.
- W2019184400 cites W1999251442 @default.
- W2019184400 cites W2000116381 @default.
- W2019184400 cites W2000917446 @default.
- W2019184400 cites W2000987070 @default.
- W2019184400 cites W2002313887 @default.
- W2019184400 cites W2003401677 @default.
- W2019184400 cites W2003602016 @default.
- W2019184400 cites W2003784597 @default.
- W2019184400 cites W2003883345 @default.
- W2019184400 cites W2003983256 @default.
- W2019184400 cites W2006510631 @default.
- W2019184400 cites W2007129049 @default.
- W2019184400 cites W2008007954 @default.
- W2019184400 cites W2008708918 @default.
- W2019184400 cites W2009680261 @default.
- W2019184400 cites W2011244275 @default.
- W2019184400 cites W2011353467 @default.
- W2019184400 cites W2011630786 @default.
- W2019184400 cites W2014252980 @default.
- W2019184400 cites W2016028637 @default.
- W2019184400 cites W2016237188 @default.
- W2019184400 cites W2019225729 @default.
- W2019184400 cites W2021650034 @default.
- W2019184400 cites W2022693171 @default.
- W2019184400 cites W2023271753 @default.
- W2019184400 cites W2025030795 @default.
- W2019184400 cites W2025938043 @default.
- W2019184400 cites W2026116747 @default.
- W2019184400 cites W2026489166 @default.
- W2019184400 cites W2029270920 @default.
- W2019184400 cites W2031024550 @default.
- W2019184400 cites W2031182141 @default.
- W2019184400 cites W2032843257 @default.
- W2019184400 cites W2035887397 @default.
- W2019184400 cites W2036634454 @default.
- W2019184400 cites W2038240012 @default.
- W2019184400 cites W2038533471 @default.
- W2019184400 cites W2041122549 @default.
- W2019184400 cites W2044620700 @default.
- W2019184400 cites W2044701425 @default.
- W2019184400 cites W2047126215 @default.
- W2019184400 cites W2047478519 @default.
- W2019184400 cites W2048988186 @default.
- W2019184400 cites W2050622156 @default.
- W2019184400 cites W2050699074 @default.
- W2019184400 cites W2050896366 @default.
- W2019184400 cites W2052892027 @default.
- W2019184400 cites W2054879146 @default.
- W2019184400 cites W2058623269 @default.
- W2019184400 cites W2060608642 @default.
- W2019184400 cites W2060942843 @default.
- W2019184400 cites W2062321575 @default.
- W2019184400 cites W2062376678 @default.
- W2019184400 cites W2066840602 @default.
- W2019184400 cites W2066868303 @default.
- W2019184400 cites W2068843692 @default.
- W2019184400 cites W2070005238 @default.
- W2019184400 cites W2070281688 @default.
- W2019184400 cites W2070539137 @default.
- W2019184400 cites W2074038742 @default.