FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2001333208> ?p ?o ?g. }

• W2001333208 endingPage "13604" @default.
• W2001333208 startingPage "13596" @default.
• W2001333208 abstract "The infrared and Raman spectra of 2,6-difluoropyridine (26DFPy) along with ab initio and DFT computations have been used to assign the vibrations of the molecule in its S0 electronic ground state and to calculate its structure. The ultraviolet absorption spectrum showed the electronic transition to the S1(π,π*) state to be at 37 820.2 cm–1. With the aid of ab initio computations the vibrational frequencies for this excited state were also determined. TD-B3LYP and CASSCF computations for the excited states were carried out to calculate the structures for the S1(π,π*) and S2(n,π*) excited states. The CASSCF results predict that the S1(π,π*) state is planar and that the S2(n,π*) state has a barrier to planarity of 256 cm–1. The TD-B3LYP computations predict a barrier of 124 cm–1 for the S1(π,π*) state, but the experimental results support the planar structure. Hypothetical models for the ring-puckering potential energy function were calculated for both electronic excited states to show the predicted quantum states. The changes in the vibrational frequencies in the two excited states reflect the weaker π bonding within the pyridine ring." @default.
• W2001333208 created "2016-06-24" @default.
• W2001333208 creator A5042858924 @default.
• W2001333208 creator A5069821851 @default.
• W2001333208 creator A5082358369 @default.
• W2001333208 date "2013-10-17" @default.
• W2001333208 modified "2023-09-25" @default.
• W2001333208 title "Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,6-Difluoropyridine in Its Ground and Excited Electronic States" @default.
• W2001333208 cites W1631339321 @default.
• W2001333208 cites W1975124860 @default.
• W2001333208 cites W1981229068 @default.
• W2001333208 cites W1984225988 @default.
• W2001333208 cites W1990731839 @default.
• W2001333208 cites W1994007662 @default.
• W2001333208 cites W1995770592 @default.
• W2001333208 cites W2002002823 @default.
• W2001333208 cites W2010693802 @default.
• W2001333208 cites W2015952893 @default.
• W2001333208 cites W2022950330 @default.
• W2001333208 cites W2025801429 @default.
• W2001333208 cites W2040790560 @default.
• W2001333208 cites W2042813429 @default.
• W2001333208 cites W2047705872 @default.
• W2001333208 cites W2050379004 @default.
• W2001333208 cites W2050544733 @default.
• W2001333208 cites W2053523526 @default.
• W2001333208 cites W2056967289 @default.
• W2001333208 cites W2057940460 @default.
• W2001333208 cites W2066852919 @default.
• W2001333208 cites W2068228867 @default.
• W2001333208 cites W2073112670 @default.
• W2001333208 cites W2075563068 @default.
• W2001333208 cites W2083171749 @default.
• W2001333208 cites W2100456799 @default.
• W2001333208 cites W2113751699 @default.
• W2001333208 cites W2116885266 @default.
• W2001333208 cites W2119721671 @default.
• W2001333208 cites W2129309520 @default.
• W2001333208 cites W2143006452 @default.
• W2001333208 cites W4236792675 @default.
• W2001333208 doi "https://doi.org/10.1021/jp407592r" @default.
• W2001333208 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3914675" @default.
• W2001333208 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24070189" @default.
• W2001333208 hasPublicationYear "2013" @default.
• W2001333208 type Work @default.
• W2001333208 sameAs 2001333208 @default.
• W2001333208 citedByCount "9" @default.
• W2001333208 countsByYear W20013332082015 @default.
• W2001333208 countsByYear W20013332082016 @default.
• W2001333208 countsByYear W20013332082017 @default.
• W2001333208 countsByYear W20013332082018 @default.
• W2001333208 countsByYear W20013332082019 @default.
• W2001333208 countsByYear W20013332082020 @default.
• W2001333208 crossrefType "journal-article" @default.
• W2001333208 hasAuthorship W2001333208A5042858924 @default.
• W2001333208 hasAuthorship W2001333208A5069821851 @default.
• W2001333208 hasAuthorship W2001333208A5082358369 @default.
• W2001333208 hasBestOaLocation W20013332082 @default.
• W2001333208 hasConcept C120665830 @default.
• W2001333208 hasConcept C121332964 @default.
• W2001333208 hasConcept C147597530 @default.
• W2001333208 hasConcept C158355884 @default.
• W2001333208 hasConcept C178790620 @default.
• W2001333208 hasConcept C181500209 @default.
• W2001333208 hasConcept C183971685 @default.
• W2001333208 hasConcept C184779094 @default.
• W2001333208 hasConcept C185592680 @default.
• W2001333208 hasConcept C2781442258 @default.
• W2001333208 hasConcept C32909587 @default.
• W2001333208 hasConcept C40003534 @default.
• W2001333208 hasConcept C41999313 @default.
• W2001333208 hasConcept C68260962 @default.
• W2001333208 hasConcept C69523127 @default.
• W2001333208 hasConcept C8010536 @default.
• W2001333208 hasConcept C86025842 @default.
• W2001333208 hasConceptScore W2001333208C120665830 @default.
• W2001333208 hasConceptScore W2001333208C121332964 @default.
• W2001333208 hasConceptScore W2001333208C147597530 @default.
• W2001333208 hasConceptScore W2001333208C158355884 @default.
• W2001333208 hasConceptScore W2001333208C178790620 @default.
• W2001333208 hasConceptScore W2001333208C181500209 @default.
• W2001333208 hasConceptScore W2001333208C183971685 @default.
• W2001333208 hasConceptScore W2001333208C184779094 @default.
• W2001333208 hasConceptScore W2001333208C185592680 @default.
• W2001333208 hasConceptScore W2001333208C2781442258 @default.
• W2001333208 hasConceptScore W2001333208C32909587 @default.
• W2001333208 hasConceptScore W2001333208C40003534 @default.
• W2001333208 hasConceptScore W2001333208C41999313 @default.
• W2001333208 hasConceptScore W2001333208C68260962 @default.
• W2001333208 hasConceptScore W2001333208C69523127 @default.
• W2001333208 hasConceptScore W2001333208C8010536 @default.
• W2001333208 hasConceptScore W2001333208C86025842 @default.
• W2001333208 hasIssue "50" @default.
• W2001333208 hasLocation W20013332081 @default.
• W2001333208 hasLocation W20013332082 @default.
• W2001333208 hasLocation W20013332083 @default.
• W2001333208 hasLocation W20013332084 @default.
• W2001333208 hasOpenAccess W2001333208 @default.

• next