Matches in SemOpenAlex for { <https://semopenalex.org/work/W2157748861> ?p ?o ?g. }
- W2157748861 endingPage "15" @default.
- W2157748861 startingPage "7" @default.
- W2157748861 abstract "The closed shell singlet electronic energies, atomization energies, polarizabilities, rotational constants and geometrical parameters of linear and angular (zigzag) polyacenes have been calculated employing HF and two DFT methods (B3LYP and LSDA) in conjunction with 6-31G(d) basis set. The possible linear and asymptotic relations of molecular properties of polyacene versus number of benzene rings as well as versus total number of electrons have been investigated. It was shown that the total electronic energies, atomization energies and some components of the polarizability tensor (αMM and αNN) linearly increase with the number of ring and number of electrons. Also, it was found that the rotational constants and geometrical parameters of polyacenes with asymptotic trend go toward plateau values. By extrapolation of linear and asymptotic trends of polyacenes’ molecular properties we can in principle predict the properties of unknown species from those of subset of smaller polyacenes. Since computational studies are not feasible for large polyacenes, this finding makes it possible to consider molecular properties of larger polyacenes at higher level computational methods." @default.
- W2157748861 created "2016-06-24" @default.
- W2157748861 creator A5029611226 @default.
- W2157748861 creator A5055858135 @default.
- W2157748861 date "2008-08-01" @default.
- W2157748861 modified "2023-09-23" @default.
- W2157748861 title "Polyacenes electronic properties and their dependence on molecular size" @default.
- W2157748861 cites W1666239303 @default.
- W2157748861 cites W1976849993 @default.
- W2157748861 cites W1977271254 @default.
- W2157748861 cites W1983029414 @default.
- W2157748861 cites W1984604136 @default.
- W2157748861 cites W1986132016 @default.
- W2157748861 cites W1990864685 @default.
- W2157748861 cites W1991392529 @default.
- W2157748861 cites W1995657463 @default.
- W2157748861 cites W2002645636 @default.
- W2157748861 cites W2003303291 @default.
- W2157748861 cites W2003401677 @default.
- W2157748861 cites W2015213073 @default.
- W2157748861 cites W2018883349 @default.
- W2157748861 cites W2022859062 @default.
- W2157748861 cites W2024836732 @default.
- W2157748861 cites W2027152107 @default.
- W2157748861 cites W2027481252 @default.
- W2157748861 cites W2030350817 @default.
- W2157748861 cites W2034531272 @default.
- W2157748861 cites W2035582820 @default.
- W2157748861 cites W2045966204 @default.
- W2157748861 cites W2047514068 @default.
- W2157748861 cites W2049996223 @default.
- W2157748861 cites W2052567914 @default.
- W2157748861 cites W2053624062 @default.
- W2157748861 cites W2054408622 @default.
- W2157748861 cites W2057962615 @default.
- W2157748861 cites W2059567191 @default.
- W2157748861 cites W2059878175 @default.
- W2157748861 cites W2063580830 @default.
- W2157748861 cites W2072379363 @default.
- W2157748861 cites W2072703702 @default.
- W2157748861 cites W2079581645 @default.
- W2157748861 cites W2083564014 @default.
- W2157748861 cites W2083911033 @default.
- W2157748861 cites W2086603669 @default.
- W2157748861 cites W2092527930 @default.
- W2157748861 cites W2112089678 @default.
- W2157748861 cites W2121170859 @default.
- W2157748861 cites W2122895052 @default.
- W2157748861 cites W2131136393 @default.
- W2157748861 cites W2135304613 @default.
- W2157748861 cites W2138909504 @default.
- W2157748861 cites W2143981217 @default.
- W2157748861 cites W2952331066 @default.
- W2157748861 cites W2953111769 @default.
- W2157748861 cites W2953156961 @default.
- W2157748861 cites W2037618074 @default.
- W2157748861 doi "https://doi.org/10.1016/j.theochem.2008.04.039" @default.
- W2157748861 hasPublicationYear "2008" @default.
- W2157748861 type Work @default.
- W2157748861 sameAs 2157748861 @default.
- W2157748861 citedByCount "28" @default.
- W2157748861 countsByYear W21577488612012 @default.
- W2157748861 countsByYear W21577488612013 @default.
- W2157748861 countsByYear W21577488612014 @default.
- W2157748861 countsByYear W21577488612015 @default.
- W2157748861 countsByYear W21577488612016 @default.
- W2157748861 countsByYear W21577488612017 @default.
- W2157748861 countsByYear W21577488612019 @default.
- W2157748861 countsByYear W21577488612020 @default.
- W2157748861 countsByYear W21577488612021 @default.
- W2157748861 countsByYear W21577488612022 @default.
- W2157748861 crossrefType "journal-article" @default.
- W2157748861 hasAuthorship W2157748861A5029611226 @default.
- W2157748861 hasAuthorship W2157748861A5055858135 @default.
- W2157748861 hasConcept C121332964 @default.
- W2157748861 hasConcept C132459708 @default.
- W2157748861 hasConcept C134306372 @default.
- W2157748861 hasConcept C139287275 @default.
- W2157748861 hasConcept C147120987 @default.
- W2157748861 hasConcept C147597530 @default.
- W2157748861 hasConcept C152365726 @default.
- W2157748861 hasConcept C155281189 @default.
- W2157748861 hasConcept C178790620 @default.
- W2157748861 hasConcept C181500209 @default.
- W2157748861 hasConcept C184779094 @default.
- W2157748861 hasConcept C185592680 @default.
- W2157748861 hasConcept C202444582 @default.
- W2157748861 hasConcept C32909587 @default.
- W2157748861 hasConcept C33062035 @default.
- W2157748861 hasConcept C33923547 @default.
- W2157748861 hasConcept C41999313 @default.
- W2157748861 hasConcept C62520636 @default.
- W2157748861 hasConcept C65956243 @default.
- W2157748861 hasConcept C86025842 @default.
- W2157748861 hasConceptScore W2157748861C121332964 @default.
- W2157748861 hasConceptScore W2157748861C132459708 @default.
- W2157748861 hasConceptScore W2157748861C134306372 @default.
- W2157748861 hasConceptScore W2157748861C139287275 @default.