Matches in SemOpenAlex for { <https://semopenalex.org/work/W2324347976> ?p ?o ?g. }
- W2324347976 endingPage "1914" @default.
- W2324347976 startingPage "1907" @default.
- W2324347976 abstract "In this work, the low-lying electronic singlet states of 9-methylhypoxanthine (9MHPX) were explored by the complete active space self-consistent-field (CASSCF) and complete active space second-order perturbation theory (CASPT2) calculations, and the conical intersections between the optically bright excited S1 state and ground S0 state were optimised by the two-root state-averaged SA-2-CASSCF approach. These studies indicate that four slightly different kinds of S1/S0 conical intersections are identified computationally for 9MHPX, corresponding to four main internal conversion pathways, respectively, all of which are found to show the comparable timescales according to dynamics simulations. At the CASPT2 level, four bright ππ* transitions of 9MHPX are calculated to locate at 4.47, 5.35, 5.97 and 6.30 eV, respectively, responsible for the available experimental absorption peaks of 9MHPX in the vapour phase (4.41, 5.19, 6.05 and 6.42 eV). Though one relatively weak ππ* transition computed at 5.69 eV is not observed in the vapour phase, it is in accordance with the circular dichroism measurement of another hypoxanthine derivative deoxyinosine 5'-phosphate near 5.51 eV." @default.
- W2324347976 created "2016-06-24" @default.
- W2324347976 creator A5017591511 @default.
- W2324347976 creator A5021003990 @default.
- W2324347976 creator A5035166705 @default.
- W2324347976 creator A5039580887 @default.
- W2324347976 creator A5087837364 @default.
- W2324347976 date "2016-03-22" @default.
- W2324347976 modified "2023-10-14" @default.
- W2324347976 title "Ab initioinsights on photophysics of 9-methylhypoxanthine" @default.
- W2324347976 cites W1969467490 @default.
- W2324347976 cites W1971310578 @default.
- W2324347976 cites W1975153141 @default.
- W2324347976 cites W1979570685 @default.
- W2324347976 cites W1980520349 @default.
- W2324347976 cites W1983960314 @default.
- W2324347976 cites W1997641598 @default.
- W2324347976 cites W2003112431 @default.
- W2324347976 cites W2007298995 @default.
- W2324347976 cites W2007584800 @default.
- W2324347976 cites W2007879855 @default.
- W2324347976 cites W2008160899 @default.
- W2324347976 cites W2008349049 @default.
- W2324347976 cites W2010523821 @default.
- W2324347976 cites W2012778107 @default.
- W2324347976 cites W2015581759 @default.
- W2324347976 cites W2016048877 @default.
- W2324347976 cites W2023399356 @default.
- W2324347976 cites W2025885050 @default.
- W2324347976 cites W2028310515 @default.
- W2324347976 cites W2031066307 @default.
- W2324347976 cites W2031310230 @default.
- W2324347976 cites W2032677352 @default.
- W2324347976 cites W2032934938 @default.
- W2324347976 cites W2038922877 @default.
- W2324347976 cites W2040654649 @default.
- W2324347976 cites W2042902815 @default.
- W2324347976 cites W2044843592 @default.
- W2324347976 cites W2044940178 @default.
- W2324347976 cites W2053242843 @default.
- W2324347976 cites W2053751309 @default.
- W2324347976 cites W2054198704 @default.
- W2324347976 cites W2055637096 @default.
- W2324347976 cites W2056145483 @default.
- W2324347976 cites W2063777765 @default.
- W2324347976 cites W2067466362 @default.
- W2324347976 cites W2068920655 @default.
- W2324347976 cites W2070355100 @default.
- W2324347976 cites W2070878551 @default.
- W2324347976 cites W2071728504 @default.
- W2324347976 cites W2071929758 @default.
- W2324347976 cites W2077520759 @default.
- W2324347976 cites W2080131977 @default.
- W2324347976 cites W2095487184 @default.
- W2324347976 cites W2102221710 @default.
- W2324347976 cites W2106461073 @default.
- W2324347976 cites W2110152295 @default.
- W2324347976 cites W2112412854 @default.
- W2324347976 cites W2126767492 @default.
- W2324347976 cites W2142666840 @default.
- W2324347976 cites W2146493103 @default.
- W2324347976 cites W2313371037 @default.
- W2324347976 cites W2314675337 @default.
- W2324347976 cites W2325748224 @default.
- W2324347976 cites W2325826781 @default.
- W2324347976 cites W2331162600 @default.
- W2324347976 cites W2505458495 @default.
- W2324347976 doi "https://doi.org/10.1080/00268976.2016.1164348" @default.
- W2324347976 hasPublicationYear "2016" @default.
- W2324347976 type Work @default.
- W2324347976 sameAs 2324347976 @default.
- W2324347976 citedByCount "1" @default.
- W2324347976 countsByYear W23243479762018 @default.
- W2324347976 crossrefType "journal-article" @default.
- W2324347976 hasAuthorship W2324347976A5017591511 @default.
- W2324347976 hasAuthorship W2324347976A5021003990 @default.
- W2324347976 hasAuthorship W2324347976A5035166705 @default.
- W2324347976 hasAuthorship W2324347976A5039580887 @default.
- W2324347976 hasAuthorship W2324347976A5087837364 @default.
- W2324347976 hasConcept C121332964 @default.
- W2324347976 hasConcept C147597530 @default.
- W2324347976 hasConcept C152365726 @default.
- W2324347976 hasConcept C174256460 @default.
- W2324347976 hasConcept C181500209 @default.
- W2324347976 hasConcept C184779094 @default.
- W2324347976 hasConcept C185592680 @default.
- W2324347976 hasConcept C33062035 @default.
- W2324347976 hasConcept C41455181 @default.
- W2324347976 hasConcept C41999313 @default.
- W2324347976 hasConcept C62520636 @default.
- W2324347976 hasConcept C65956243 @default.
- W2324347976 hasConcept C69523127 @default.
- W2324347976 hasConceptScore W2324347976C121332964 @default.
- W2324347976 hasConceptScore W2324347976C147597530 @default.
- W2324347976 hasConceptScore W2324347976C152365726 @default.
- W2324347976 hasConceptScore W2324347976C174256460 @default.
- W2324347976 hasConceptScore W2324347976C181500209 @default.
- W2324347976 hasConceptScore W2324347976C184779094 @default.