FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4380052039> ?p ?o ?g. }

• W4380052039 endingPage "4620" @default.
• W4380052039 startingPage "4620" @default.
• W4380052039 abstract "Citalopram (CIT) is a commonly prescribed medication for depression. However, the photodegradation mechanism of CIT has not yet been fully analyzed. Therefore, the photodegradation process of CIT in water is studied by density functional theory and time-dependent density functional theory. The calculated results show that during the indirect photodegradation process, the indirect photodegradation of CIT with ·OH occurs via OH-addition and F-substitution. The minimum activation energy of C10 site was 0.4 kcal/mol. All OH-addition and F-substitution reactions are exothermic. The reaction of 1O2 with CIT includes the substitution of 1O2 for F and an addition reaction at the C14 site. The Ea value of this process is 1.7 kcal/mol, which is the lowest activation energy required for the reaction of 1O2 with CIT. C-C/C-N/C-F cleavage is involved in the direct photodegradation process. In the direct photodegradation of CIT, the activation energy of the C7-C16 cleavage reaction was the lowest, which was 12.5 kcal/mol. Analysis of the Ea values found that OH-addition and F-substitution, the substitution of 1O2 for F and addition at the C14 site, as well as the cleavage reactions of C6-F/C7-C16/C17-C18/C18-N/C19-N/C20-N are the main pathways of photodegradation of CIT." @default.
• W4380052039 created "2023-06-10" @default.
• W4380052039 creator A5002505797 @default.
• W4380052039 creator A5015975417 @default.
• W4380052039 creator A5047399012 @default.
• W4380052039 creator A5049369961 @default.
• W4380052039 creator A5051083607 @default.
• W4380052039 creator A5074339191 @default.
• W4380052039 date "2023-06-07" @default.
• W4380052039 modified "2023-09-25" @default.
• W4380052039 title "Computational Study of Photodegradation Process and Conversion Products of the Antidepressant Citalopram in Water" @default.
• W4380052039 cites W1970005549 @default.
• W4380052039 cites W1976656763 @default.
• W4380052039 cites W1977301423 @default.
• W4380052039 cites W1977948463 @default.
• W4380052039 cites W1982990278 @default.
• W4380052039 cites W1992173555 @default.
• W4380052039 cites W1997151511 @default.
• W4380052039 cites W2008041424 @default.
• W4380052039 cites W2025141883 @default.
• W4380052039 cites W2032724404 @default.
• W4380052039 cites W2034943851 @default.
• W4380052039 cites W2035474594 @default.
• W4380052039 cites W2045290351 @default.
• W4380052039 cites W2048439791 @default.
• W4380052039 cites W2050403084 @default.
• W4380052039 cites W2054057854 @default.
• W4380052039 cites W2076569149 @default.
• W4380052039 cites W2080217192 @default.
• W4380052039 cites W2082659924 @default.
• W4380052039 cites W2088855210 @default.
• W4380052039 cites W2090322960 @default.
• W4380052039 cites W2143981217 @default.
• W4380052039 cites W2150954764 @default.
• W4380052039 cites W2231140304 @default.
• W4380052039 cites W2305683658 @default.
• W4380052039 cites W2310737296 @default.
• W4380052039 cites W2321989633 @default.
• W4380052039 cites W2323580420 @default.
• W4380052039 cites W2325611439 @default.
• W4380052039 cites W2481292538 @default.
• W4380052039 cites W2494712145 @default.
• W4380052039 cites W2511346562 @default.
• W4380052039 cites W2746804366 @default.
• W4380052039 cites W2763640668 @default.
• W4380052039 cites W2808082699 @default.
• W4380052039 cites W2899709489 @default.
• W4380052039 cites W2947339208 @default.
• W4380052039 cites W2981444498 @default.
• W4380052039 cites W3110708151 @default.
• W4380052039 cites W3113651820 @default.
• W4380052039 cites W3127134135 @default.
• W4380052039 cites W3127844053 @default.
• W4380052039 cites W3127918268 @default.
• W4380052039 cites W3129291866 @default.
• W4380052039 cites W3193787070 @default.
• W4380052039 cites W2471932295 @default.
• W4380052039 doi "https://doi.org/10.3390/molecules28124620" @default.
• W4380052039 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37375177" @default.
• W4380052039 hasPublicationYear "2023" @default.
• W4380052039 type Work @default.
• W4380052039 citedByCount "0" @default.
• W4380052039 crossrefType "journal-article" @default.
• W4380052039 hasAuthorship W4380052039A5002505797 @default.
• W4380052039 hasAuthorship W4380052039A5015975417 @default.
• W4380052039 hasAuthorship W4380052039A5047399012 @default.
• W4380052039 hasAuthorship W4380052039A5049369961 @default.
• W4380052039 hasAuthorship W4380052039A5051083607 @default.
• W4380052039 hasAuthorship W4380052039A5074339191 @default.
• W4380052039 hasBestOaLocation W43800520391 @default.
• W4380052039 hasConcept C147597530 @default.
• W4380052039 hasConcept C152365726 @default.
• W4380052039 hasConcept C155647269 @default.
• W4380052039 hasConcept C161790260 @default.
• W4380052039 hasConcept C162847780 @default.
• W4380052039 hasConcept C178790620 @default.
• W4380052039 hasConcept C185592680 @default.
• W4380052039 hasConcept C65024703 @default.
• W4380052039 hasConcept C65165184 @default.
• W4380052039 hasConcept C75473681 @default.
• W4380052039 hasConcept C95121573 @default.
• W4380052039 hasConceptScore W4380052039C147597530 @default.
• W4380052039 hasConceptScore W4380052039C152365726 @default.
• W4380052039 hasConceptScore W4380052039C155647269 @default.
• W4380052039 hasConceptScore W4380052039C161790260 @default.
• W4380052039 hasConceptScore W4380052039C162847780 @default.
• W4380052039 hasConceptScore W4380052039C178790620 @default.
• W4380052039 hasConceptScore W4380052039C185592680 @default.
• W4380052039 hasConceptScore W4380052039C65024703 @default.
• W4380052039 hasConceptScore W4380052039C65165184 @default.
• W4380052039 hasConceptScore W4380052039C75473681 @default.
• W4380052039 hasConceptScore W4380052039C95121573 @default.
• W4380052039 hasFunder F4320321001 @default.
• W4380052039 hasIssue "12" @default.
• W4380052039 hasLocation W43800520391 @default.
• W4380052039 hasLocation W43800520392 @default.
• W4380052039 hasLocation W43800520393 @default.
• W4380052039 hasOpenAccess W4380052039 @default.

• next