Matches in SemOpenAlex for { <https://semopenalex.org/work/W2889610638> ?p ?o ?g. }
- W2889610638 abstract "Density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods are used to investigate the influences of intramolecular and intermolecular hydrogen bonding on excited-state intramolecular proton transfer (ESIPT) for the 4-N,N'-(diethylamino)-2-hydroxybenzaldehyde (DEAHB). The structures of DEAHB and its hydrogen-bonded complex in the ground-state and the excited-state are optimized. In addition, the detailed descriptions of frontier molecular orbitals of the DEAHB monomer and DEAHB-DMSO complex are presented. Moreover, the transition density matrix is worked out to gain deeper insight into the orbitals change. It is hoped that the present work not only elaborates different influence mechanisms between intramolecular and intermolecular hydrogen bonding interactions on the ESIPT process for DEAHB, but also may be helpful to design and develop new materials and applications involved DEAHB systems in the future." @default.
- W2889610638 created "2018-09-27" @default.
- W2889610638 creator A5001967719 @default.
- W2889610638 creator A5016395186 @default.
- W2889610638 creator A5044410512 @default.
- W2889610638 creator A5065859286 @default.
- W2889610638 date "2018-09-01" @default.
- W2889610638 modified "2023-09-27" @default.
- W2889610638 title "Effect of intramolecular and intermolecular hydrogen bonding on the ESIPT process in DEAHB molecule" @default.
- W2889610638 cites W1550691904 @default.
- W2889610638 cites W1886421786 @default.
- W2889610638 cites W1963683620 @default.
- W2889610638 cites W1977521201 @default.
- W2889610638 cites W1981366216 @default.
- W2889610638 cites W1986220469 @default.
- W2889610638 cites W2013243589 @default.
- W2889610638 cites W2014220652 @default.
- W2889610638 cites W2016032784 @default.
- W2889610638 cites W2021792392 @default.
- W2889610638 cites W2026616130 @default.
- W2889610638 cites W2030665791 @default.
- W2889610638 cites W2031968116 @default.
- W2889610638 cites W2037098558 @default.
- W2889610638 cites W2037679973 @default.
- W2889610638 cites W2046461525 @default.
- W2889610638 cites W2050561896 @default.
- W2889610638 cites W2053240727 @default.
- W2889610638 cites W2053662222 @default.
- W2889610638 cites W2056967289 @default.
- W2889610638 cites W2081284691 @default.
- W2889610638 cites W2083051595 @default.
- W2889610638 cites W2084828761 @default.
- W2889610638 cites W2098562984 @default.
- W2889610638 cites W2100749856 @default.
- W2889610638 cites W2103137500 @default.
- W2889610638 cites W2107355979 @default.
- W2889610638 cites W2170091749 @default.
- W2889610638 cites W2175529173 @default.
- W2889610638 cites W2275296690 @default.
- W2889610638 cites W2281185309 @default.
- W2889610638 cites W2305683658 @default.
- W2889610638 cites W2327378084 @default.
- W2889610638 cites W2328575008 @default.
- W2889610638 cites W2508924143 @default.
- W2889610638 cites W2528261041 @default.
- W2889610638 cites W2549576960 @default.
- W2889610638 cites W2568046654 @default.
- W2889610638 cites W2593933142 @default.
- W2889610638 cites W2611234223 @default.
- W2889610638 cites W2613553585 @default.
- W2889610638 cites W2767958857 @default.
- W2889610638 doi "https://doi.org/10.1088/1674-1056/27/9/098201" @default.
- W2889610638 hasPublicationYear "2018" @default.
- W2889610638 type Work @default.
- W2889610638 sameAs 2889610638 @default.
- W2889610638 citedByCount "6" @default.
- W2889610638 countsByYear W28896106382020 @default.
- W2889610638 countsByYear W28896106382021 @default.
- W2889610638 crossrefType "journal-article" @default.
- W2889610638 hasAuthorship W2889610638A5001967719 @default.
- W2889610638 hasAuthorship W2889610638A5016395186 @default.
- W2889610638 hasAuthorship W2889610638A5044410512 @default.
- W2889610638 hasAuthorship W2889610638A5065859286 @default.
- W2889610638 hasConcept C112887158 @default.
- W2889610638 hasConcept C121332964 @default.
- W2889610638 hasConcept C139358910 @default.
- W2889610638 hasConcept C147120987 @default.
- W2889610638 hasConcept C147597530 @default.
- W2889610638 hasConcept C152365726 @default.
- W2889610638 hasConcept C159467904 @default.
- W2889610638 hasConcept C166950319 @default.
- W2889610638 hasConcept C178790620 @default.
- W2889610638 hasConcept C181500209 @default.
- W2889610638 hasConcept C184779094 @default.
- W2889610638 hasConcept C185592680 @default.
- W2889610638 hasConcept C189394030 @default.
- W2889610638 hasConcept C192562407 @default.
- W2889610638 hasConcept C20853536 @default.
- W2889610638 hasConcept C32909587 @default.
- W2889610638 hasConcept C62520636 @default.
- W2889610638 hasConcept C69523127 @default.
- W2889610638 hasConcept C75079739 @default.
- W2889610638 hasConcept C75473681 @default.
- W2889610638 hasConceptScore W2889610638C112887158 @default.
- W2889610638 hasConceptScore W2889610638C121332964 @default.
- W2889610638 hasConceptScore W2889610638C139358910 @default.
- W2889610638 hasConceptScore W2889610638C147120987 @default.
- W2889610638 hasConceptScore W2889610638C147597530 @default.
- W2889610638 hasConceptScore W2889610638C152365726 @default.
- W2889610638 hasConceptScore W2889610638C159467904 @default.
- W2889610638 hasConceptScore W2889610638C166950319 @default.
- W2889610638 hasConceptScore W2889610638C178790620 @default.
- W2889610638 hasConceptScore W2889610638C181500209 @default.
- W2889610638 hasConceptScore W2889610638C184779094 @default.
- W2889610638 hasConceptScore W2889610638C185592680 @default.
- W2889610638 hasConceptScore W2889610638C189394030 @default.
- W2889610638 hasConceptScore W2889610638C192562407 @default.
- W2889610638 hasConceptScore W2889610638C20853536 @default.
- W2889610638 hasConceptScore W2889610638C32909587 @default.
- W2889610638 hasConceptScore W2889610638C62520636 @default.