FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2040890751> ?p ?o ?g. }

• W2040890751 endingPage "1100" @default.
• W2040890751 startingPage "1091" @default.
• W2040890751 abstract "The crystal of the famous flavoring agent vanillin is known for its nonlinear optical activity. Density functional theory at B3LYP/6-31G(d) level has been used to compute energies of different conformers of vanillin to find their stability, the optimized geometry of the most stable conformer and its vibrational spectrum. The conformer VAN1 with torsion angles 0°, 180° and 0° respectively for C2–C1–C7–O14, C2–C1–C7–H13 and C3–C4–O10–H19 is found to be most stable. Geometry predicted by DFT and XRD reveals that geometrical parameters of hydroxyl group are altered substantially because of intermolecular hydrogen bonding. Vibrational analysis based on the NIR FT Raman, FT IR and computed spectrum reveals that the CH in-plane bending of the aldehyde group interacts with its stretching mode via Fermi resonance, and evidence for intermolecular hydrogen bonding can be observed as the broadness of the band in the stretching region in IR spectrum. The unusual lowering of carbonyl stretching wave number is attributed to the electron-releasing effect of CO group in the acceptor subunit due to intramolecular charge transfer, leading to NLO activity, in addition to the intermolecular interaction and π-conjugation. Other vibrational spectral contributions of NLO activity such as violation of selection rule for tangential CC stretching mode 8 and overlooking of complementarities are also observed. Nonbonded interactions affecting each vibrational mode are found, and the resulting shifting of band position is discussed. First-order hyperpolarizability, computed at HF/3-21G level, is used to analyze the conformation dependent NLO activity. Copyright © 2005 John Wiley & Sons, Ltd." @default.
• W2040890751 created "2016-06-24" @default.
• W2040890751 creator A5033057495 @default.
• W2040890751 creator A5035019228 @default.
• W2040890751 creator A5037403717 @default.
• W2040890751 date "2005-01-01" @default.
• W2040890751 modified "2023-09-25" @default.
• W2040890751 title "Changes in the vibrational spectral modes by the nonbonded interactions in the NLO crystal vanillin" @default.
• W2040890751 cites W1983465591 @default.
• W2040890751 cites W1993659129 @default.
• W2040890751 cites W1996701276 @default.
• W2040890751 cites W2000032904 @default.
• W2040890751 cites W2005736731 @default.
• W2040890751 cites W2006073170 @default.
• W2040890751 cites W2012073878 @default.
• W2040890751 cites W2021745663 @default.
• W2040890751 cites W2022208761 @default.
• W2040890751 cites W2023276212 @default.
• W2040890751 cites W2033206521 @default.
• W2040890751 cites W2036284823 @default.
• W2040890751 cites W2045976929 @default.
• W2040890751 cites W2063571076 @default.
• W2040890751 cites W2067317427 @default.
• W2040890751 cites W2072547607 @default.
• W2040890751 cites W2084480785 @default.
• W2040890751 cites W2092070005 @default.
• W2040890751 cites W2124524011 @default.
• W2040890751 cites W2162559263 @default.
• W2040890751 cites W2908457 @default.
• W2040890751 cites W3105650635 @default.
• W2040890751 cites W4236921344 @default.
• W2040890751 doi "https://doi.org/10.1002/jrs.1411" @default.
• W2040890751 hasPublicationYear "2005" @default.
• W2040890751 type Work @default.
• W2040890751 sameAs 2040890751 @default.
• W2040890751 citedByCount "30" @default.
• W2040890751 countsByYear W20408907512012 @default.
• W2040890751 countsByYear W20408907512013 @default.
• W2040890751 countsByYear W20408907512014 @default.
• W2040890751 countsByYear W20408907512015 @default.
• W2040890751 countsByYear W20408907512016 @default.
• W2040890751 countsByYear W20408907512017 @default.
• W2040890751 countsByYear W20408907512018 @default.
• W2040890751 countsByYear W20408907512021 @default.
• W2040890751 crossrefType "journal-article" @default.
• W2040890751 hasAuthorship W2040890751A5033057495 @default.
• W2040890751 hasAuthorship W2040890751A5035019228 @default.
• W2040890751 hasAuthorship W2040890751A5037403717 @default.
• W2040890751 hasConcept C112887158 @default.
• W2040890751 hasConcept C120665830 @default.
• W2040890751 hasConcept C121332964 @default.
• W2040890751 hasConcept C147597530 @default.
• W2040890751 hasConcept C152365726 @default.
• W2040890751 hasConcept C153642686 @default.
• W2040890751 hasConcept C166950319 @default.
• W2040890751 hasConcept C178790620 @default.
• W2040890751 hasConcept C185592680 @default.
• W2040890751 hasConcept C18705241 @default.
• W2040890751 hasConcept C24123453 @default.
• W2040890751 hasConcept C32909587 @default.
• W2040890751 hasConcept C40003534 @default.
• W2040890751 hasConcept C71240020 @default.
• W2040890751 hasConcept C75079739 @default.
• W2040890751 hasConcept C8010536 @default.
• W2040890751 hasConceptScore W2040890751C112887158 @default.
• W2040890751 hasConceptScore W2040890751C120665830 @default.
• W2040890751 hasConceptScore W2040890751C121332964 @default.
• W2040890751 hasConceptScore W2040890751C147597530 @default.
• W2040890751 hasConceptScore W2040890751C152365726 @default.
• W2040890751 hasConceptScore W2040890751C153642686 @default.
• W2040890751 hasConceptScore W2040890751C166950319 @default.
• W2040890751 hasConceptScore W2040890751C178790620 @default.
• W2040890751 hasConceptScore W2040890751C185592680 @default.
• W2040890751 hasConceptScore W2040890751C18705241 @default.
• W2040890751 hasConceptScore W2040890751C24123453 @default.
• W2040890751 hasConceptScore W2040890751C32909587 @default.
• W2040890751 hasConceptScore W2040890751C40003534 @default.
• W2040890751 hasConceptScore W2040890751C71240020 @default.
• W2040890751 hasConceptScore W2040890751C75079739 @default.
• W2040890751 hasConceptScore W2040890751C8010536 @default.
• W2040890751 hasIssue "12" @default.
• W2040890751 hasLocation W20408907511 @default.
• W2040890751 hasOpenAccess W2040890751 @default.
• W2040890751 hasPrimaryLocation W20408907511 @default.
• W2040890751 hasRelatedWork W1967019275 @default.
• W2040890751 hasRelatedWork W2010191713 @default.
• W2040890751 hasRelatedWork W2021491077 @default.
• W2040890751 hasRelatedWork W2034230510 @default.
• W2040890751 hasRelatedWork W2084478773 @default.
• W2040890751 hasRelatedWork W2092928577 @default.
• W2040890751 hasRelatedWork W2144098158 @default.
• W2040890751 hasRelatedWork W2411490062 @default.
• W2040890751 hasRelatedWork W2940925734 @default.
• W2040890751 hasRelatedWork W4214776592 @default.
• W2040890751 hasVolume "36" @default.
• W2040890751 isParatext "false" @default.
• W2040890751 isRetracted "false" @default.
• W2040890751 magId "2040890751" @default.

• next