FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045245729> ?p ?o ?g. }

• W2045245729 endingPage "034303" @default.
• W2045245729 startingPage "034303" @default.
• W2045245729 abstract "Stationary points on the ground and first two excited state potential energy surfaces of 2-naphthol and the hydrogen bonded complex 2-naphthol∙NH3 have been located using an approximate method (time dependent density functional based tight-binding) based on time dependent density functional theory (TDDFT). For the obtained extrema, single point calculations at the full TDDFT level (PW91∕6-311+G**) were performed for validation purposes. The energetical ordering of the cis and trans forms of 2-naphthol in the different electronic states is found to be in good agreement with available experimental data. Interestingly, also the optical spectrum is correctly predicted by TDDFT in contrast to calculations on unsubstituted acenes in the literature. Besides the stationary points, also the minimum energy paths connecting them are calculated using an adaptive nudged elastic band approach in order to estimate isomerization barriers. While the increase of barrier height going from the ground to the first excited state is already documented, the authors find as a new result a significant barrier reduction upon hydrogen bond formation in the S2. The observed effect can contribute to the explanation of recent experiments on infrared laser induced cis-trans isomerization in 2-naphthol." @default.
• W2045245729 created "2016-06-24" @default.
• W2045245729 creator A5005189523 @default.
• W2045245729 date "2007-01-21" @default.
• W2045245729 modified "2023-09-23" @default.
• W2045245729 title "Mechanism of hydrogen bond assisted <i>cis-trans</i> isomerization in the excited state of 2-naphthol" @default.
• W2045245729 cites W1483870578 @default.
• W2045245729 cites W1485155141 @default.
• W2045245729 cites W1967411343 @default.
• W2045245729 cites W1977271254 @default.
• W2045245729 cites W1989114068 @default.
• W2045245729 cites W1989873273 @default.
• W2045245729 cites W1989968418 @default.
• W2045245729 cites W1991166857 @default.
• W2045245729 cites W1995053243 @default.
• W2045245729 cites W2005619234 @default.
• W2045245729 cites W2007785027 @default.
• W2045245729 cites W2022696619 @default.
• W2045245729 cites W2028840821 @default.
• W2045245729 cites W2035582820 @default.
• W2045245729 cites W2044355358 @default.
• W2045245729 cites W2060858076 @default.
• W2045245729 cites W2062013222 @default.
• W2045245729 cites W2063446123 @default.
• W2045245729 cites W2069154635 @default.
• W2045245729 cites W2073996332 @default.
• W2045245729 cites W2077272496 @default.
• W2045245729 cites W2088108127 @default.
• W2045245729 cites W2089799707 @default.
• W2045245729 cites W2091130390 @default.
• W2045245729 cites W2129760773 @default.
• W2045245729 cites W2501886121 @default.
• W2045245729 doi "https://doi.org/10.1063/1.2428289" @default.
• W2045245729 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17249867" @default.
• W2045245729 hasPublicationYear "2007" @default.
• W2045245729 type Work @default.
• W2045245729 sameAs 2045245729 @default.
• W2045245729 citedByCount "5" @default.
• W2045245729 countsByYear W20452457292012 @default.
• W2045245729 countsByYear W20452457292013 @default.
• W2045245729 countsByYear W20452457292022 @default.
• W2045245729 crossrefType "journal-article" @default.
• W2045245729 hasAuthorship W2045245729A5005189523 @default.
• W2045245729 hasConcept C112887158 @default.
• W2045245729 hasConcept C121332964 @default.
• W2045245729 hasConcept C126661725 @default.
• W2045245729 hasConcept C134306372 @default.
• W2045245729 hasConcept C147597530 @default.
• W2045245729 hasConcept C152365726 @default.
• W2045245729 hasConcept C159467904 @default.
• W2045245729 hasConcept C161790260 @default.
• W2045245729 hasConcept C178790620 @default.
• W2045245729 hasConcept C181500209 @default.
• W2045245729 hasConcept C184779094 @default.
• W2045245729 hasConcept C185592680 @default.
• W2045245729 hasConcept C186633575 @default.
• W2045245729 hasConcept C20853536 @default.
• W2045245729 hasConcept C32909587 @default.
• W2045245729 hasConcept C33923547 @default.
• W2045245729 hasConcept C41999313 @default.
• W2045245729 hasConcept C55493867 @default.
• W2045245729 hasConcept C69523127 @default.
• W2045245729 hasConceptScore W2045245729C112887158 @default.
• W2045245729 hasConceptScore W2045245729C121332964 @default.
• W2045245729 hasConceptScore W2045245729C126661725 @default.
• W2045245729 hasConceptScore W2045245729C134306372 @default.
• W2045245729 hasConceptScore W2045245729C147597530 @default.
• W2045245729 hasConceptScore W2045245729C152365726 @default.
• W2045245729 hasConceptScore W2045245729C159467904 @default.
• W2045245729 hasConceptScore W2045245729C161790260 @default.
• W2045245729 hasConceptScore W2045245729C178790620 @default.
• W2045245729 hasConceptScore W2045245729C181500209 @default.
• W2045245729 hasConceptScore W2045245729C184779094 @default.
• W2045245729 hasConceptScore W2045245729C185592680 @default.
• W2045245729 hasConceptScore W2045245729C186633575 @default.
• W2045245729 hasConceptScore W2045245729C20853536 @default.
• W2045245729 hasConceptScore W2045245729C32909587 @default.
• W2045245729 hasConceptScore W2045245729C33923547 @default.
• W2045245729 hasConceptScore W2045245729C41999313 @default.
• W2045245729 hasConceptScore W2045245729C55493867 @default.
• W2045245729 hasConceptScore W2045245729C69523127 @default.
• W2045245729 hasIssue "3" @default.
• W2045245729 hasLocation W20452457291 @default.
• W2045245729 hasLocation W20452457292 @default.
• W2045245729 hasOpenAccess W2045245729 @default.
• W2045245729 hasPrimaryLocation W20452457291 @default.
• W2045245729 hasRelatedWork W2007379269 @default.
• W2045245729 hasRelatedWork W2031207644 @default.
• W2045245729 hasRelatedWork W2031965011 @default.
• W2045245729 hasRelatedWork W2049551452 @default.
• W2045245729 hasRelatedWork W2522873729 @default.
• W2045245729 hasRelatedWork W2552777938 @default.
• W2045245729 hasRelatedWork W3043639618 @default.
• W2045245729 hasRelatedWork W3158010354 @default.
• W2045245729 hasRelatedWork W4231256999 @default.
• W2045245729 hasRelatedWork W4239270715 @default.
• W2045245729 hasVolume "126" @default.
• W2045245729 isParatext "false" @default.

• next