FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045237951> ?p ?o ?g. }

• W2045237951 endingPage "512" @default.
• W2045237951 startingPage "502" @default.
• W2045237951 abstract "In this work, we will report a combined experimental and theoretical study on molecular structure and vibrational analysis of 3,4-diaminopyridine (3,4-DAP) and 3-aminopyridine (3-AP). The Fourier transform infrared and Fourier transform Raman spectra of 3,4-DAP were recorded in the solid phase. The molecular geometry, harmonic vibrational wavenumbers of 3-AP and 3,4-DAP in the ground-state have been calculated by using MP2 and density functional methods (B3LYP) using 6-311++G(d,p) as basis set. Predicted electronic absorption spectra 3,4-DAP from TD-DFT calculation have been analyzed comparing with the experimental UV-vis spectrum. The calculated HOMO and LUMO energies show that charge transfer occur in the molecule. A detailed interpretation of the infrared spectra of 3-AP and 3,4-DAP is reported. The theoretical spectrograms for FTIR and FT-Raman spectra of the title molecules have also been constructed. Comparison of the experimental spectra with anharmonic vibrational wavenumbers indicates that B3LYP results are more accurate." @default.
• W2045237951 created "2016-06-24" @default.
• W2045237951 creator A5029910502 @default.
• W2045237951 creator A5053131624 @default.
• W2045237951 creator A5056184653 @default.
• W2045237951 creator A5064674419 @default.
• W2045237951 date "2010-09-01" @default.
• W2045237951 modified "2023-10-16" @default.
• W2045237951 title "Anharmonic vibrational analysis of 3,4-diaminopyridine and 3-aminopyridine by density functional theory calculations" @default.
• W2045237951 cites W1966491171 @default.
• W2045237951 cites W1971392064 @default.
• W2045237951 cites W1975741211 @default.
• W2045237951 cites W1984560758 @default.
• W2045237951 cites W1993341848 @default.
• W2045237951 cites W1995105187 @default.
• W2045237951 cites W2012959357 @default.
• W2045237951 cites W2020471856 @default.
• W2045237951 cites W2022547283 @default.
• W2045237951 cites W2026095448 @default.
• W2045237951 cites W2032266675 @default.
• W2045237951 cites W2042044785 @default.
• W2045237951 cites W2045880401 @default.
• W2045237951 cites W2045978065 @default.
• W2045237951 cites W2068118032 @default.
• W2045237951 cites W2069773501 @default.
• W2045237951 cites W2071820462 @default.
• W2045237951 cites W2079524288 @default.
• W2045237951 cites W2129579634 @default.
• W2045237951 cites W2133524519 @default.
• W2045237951 cites W4211208151 @default.
• W2045237951 doi "https://doi.org/10.1016/j.saa.2010.04.013" @default.
• W2045237951 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20483656" @default.
• W2045237951 hasPublicationYear "2010" @default.
• W2045237951 type Work @default.
• W2045237951 sameAs 2045237951 @default.
• W2045237951 citedByCount "25" @default.
• W2045237951 countsByYear W20452379512012 @default.
• W2045237951 countsByYear W20452379512013 @default.
• W2045237951 countsByYear W20452379512014 @default.
• W2045237951 countsByYear W20452379512016 @default.
• W2045237951 countsByYear W20452379512017 @default.
• W2045237951 countsByYear W20452379512018 @default.
• W2045237951 countsByYear W20452379512019 @default.
• W2045237951 countsByYear W20452379512020 @default.
• W2045237951 countsByYear W20452379512021 @default.
• W2045237951 countsByYear W20452379512022 @default.
• W2045237951 crossrefType "journal-article" @default.
• W2045237951 hasAuthorship W2045237951A5029910502 @default.
• W2045237951 hasAuthorship W2045237951A5053131624 @default.
• W2045237951 hasAuthorship W2045237951A5056184653 @default.
• W2045237951 hasAuthorship W2045237951A5064674419 @default.
• W2045237951 hasConcept C102519508 @default.
• W2045237951 hasConcept C113196181 @default.
• W2045237951 hasConcept C120665830 @default.
• W2045237951 hasConcept C121332964 @default.
• W2045237951 hasConcept C1276947 @default.
• W2045237951 hasConcept C14158195 @default.
• W2045237951 hasConcept C147597530 @default.
• W2045237951 hasConcept C147724859 @default.
• W2045237951 hasConcept C152365726 @default.
• W2045237951 hasConcept C153642686 @default.
• W2045237951 hasConcept C158355884 @default.
• W2045237951 hasConcept C178790620 @default.
• W2045237951 hasConcept C184779094 @default.
• W2045237951 hasConcept C185592680 @default.
• W2045237951 hasConcept C32909587 @default.
• W2045237951 hasConcept C40003534 @default.
• W2045237951 hasConcept C41999313 @default.
• W2045237951 hasConcept C43617362 @default.
• W2045237951 hasConcept C4839761 @default.
• W2045237951 hasConcept C62520636 @default.
• W2045237951 hasConcept C65956243 @default.
• W2045237951 hasConceptScore W2045237951C102519508 @default.
• W2045237951 hasConceptScore W2045237951C113196181 @default.
• W2045237951 hasConceptScore W2045237951C120665830 @default.
• W2045237951 hasConceptScore W2045237951C121332964 @default.
• W2045237951 hasConceptScore W2045237951C1276947 @default.
• W2045237951 hasConceptScore W2045237951C14158195 @default.
• W2045237951 hasConceptScore W2045237951C147597530 @default.
• W2045237951 hasConceptScore W2045237951C147724859 @default.
• W2045237951 hasConceptScore W2045237951C152365726 @default.
• W2045237951 hasConceptScore W2045237951C153642686 @default.
• W2045237951 hasConceptScore W2045237951C158355884 @default.
• W2045237951 hasConceptScore W2045237951C178790620 @default.
• W2045237951 hasConceptScore W2045237951C184779094 @default.
• W2045237951 hasConceptScore W2045237951C185592680 @default.
• W2045237951 hasConceptScore W2045237951C32909587 @default.
• W2045237951 hasConceptScore W2045237951C40003534 @default.
• W2045237951 hasConceptScore W2045237951C41999313 @default.
• W2045237951 hasConceptScore W2045237951C43617362 @default.
• W2045237951 hasConceptScore W2045237951C4839761 @default.
• W2045237951 hasConceptScore W2045237951C62520636 @default.
• W2045237951 hasConceptScore W2045237951C65956243 @default.
• W2045237951 hasIssue "5" @default.
• W2045237951 hasLocation W20452379511 @default.
• W2045237951 hasLocation W20452379512 @default.
• W2045237951 hasOpenAccess W2045237951 @default.
• W2045237951 hasPrimaryLocation W20452379511 @default.

• next