Matches in SemOpenAlex for { <https://semopenalex.org/work/W2807843553> ?p ?o ?g. }
Showing items 1 to 73 of
73
with 100 items per page.
- W2807843553 abstract "The electrochemical properties of the squaraine dyes ( SQ1 & SQ2 ) were investigated. The effects of the chemical structures of two SQ1&SQ2 dyes were selected in relation to the variable property of -COOH substituent for SQ1 compared to SQ2 which is without substituent and determine their potential energy levels in ground and excited states HOMO and LUMO. The HOMO energy levels of the SQ1 & SQ2 dyes are -5.19 eV and -5.16 eV. The LUMO energy levels are calculated to be -3.08 eV and -3.1eV respectively. The ground state geometry has been computed by applying density functional theory (DFT). The excitation energy was calculated by using time-dependent (DFT-TD) at DFT/B3LYP/6-31G** level of theory. The -COOH substituent affect the potential values, but the effect is small. The Ip range from -4.901 to -6.072 eV for SQ1 and -4.971 to -6.362 eV for SQ2 showed that the -COOH acid substituent exert a small effect on the frontier orbital energy level. The relationship between Ea and Ip was evaluated as a good slope 0.99 between HOMO and LUMO for SQ1& SQ2 , this implies the feasibility and validity of the theoretical estimation and the experimental determination." @default.
- W2807843553 created "2018-06-21" @default.
- W2807843553 creator A5021647551 @default.
- W2807843553 creator A5052137908 @default.
- W2807843553 creator A5069536521 @default.
- W2807843553 creator A5077831852 @default.
- W2807843553 date "2018-04-29" @default.
- W2807843553 modified "2023-09-23" @default.
- W2807843553 title "Comparison and Determine Characteristics Potentials of HOMO/ LUMO and Relationship between Ea and Ip for Squaraine Dyes (SQ1, SQ2) by Using Cyclic Voltammetry and DFT/TD-DFT" @default.
- W2807843553 doi "https://doi.org/10.48317/imist.prsm/morjchem-v6i3.10128" @default.
- W2807843553 hasPublicationYear "2018" @default.
- W2807843553 type Work @default.
- W2807843553 sameAs 2807843553 @default.
- W2807843553 citedByCount "1" @default.
- W2807843553 countsByYear W28078435532022 @default.
- W2807843553 crossrefType "journal-article" @default.
- W2807843553 hasAuthorship W2807843553A5021647551 @default.
- W2807843553 hasAuthorship W2807843553A5052137908 @default.
- W2807843553 hasAuthorship W2807843553A5069536521 @default.
- W2807843553 hasAuthorship W2807843553A5077831852 @default.
- W2807843553 hasConcept C121332964 @default.
- W2807843553 hasConcept C14158195 @default.
- W2807843553 hasConcept C147597530 @default.
- W2807843553 hasConcept C152365726 @default.
- W2807843553 hasConcept C178790620 @default.
- W2807843553 hasConcept C181500209 @default.
- W2807843553 hasConcept C184779094 @default.
- W2807843553 hasConcept C185592680 @default.
- W2807843553 hasConcept C2778689049 @default.
- W2807843553 hasConcept C32909587 @default.
- W2807843553 hasConcept C71240020 @default.
- W2807843553 hasConcept C75473681 @default.
- W2807843553 hasConceptScore W2807843553C121332964 @default.
- W2807843553 hasConceptScore W2807843553C14158195 @default.
- W2807843553 hasConceptScore W2807843553C147597530 @default.
- W2807843553 hasConceptScore W2807843553C152365726 @default.
- W2807843553 hasConceptScore W2807843553C178790620 @default.
- W2807843553 hasConceptScore W2807843553C181500209 @default.
- W2807843553 hasConceptScore W2807843553C184779094 @default.
- W2807843553 hasConceptScore W2807843553C185592680 @default.
- W2807843553 hasConceptScore W2807843553C2778689049 @default.
- W2807843553 hasConceptScore W2807843553C32909587 @default.
- W2807843553 hasConceptScore W2807843553C71240020 @default.
- W2807843553 hasConceptScore W2807843553C75473681 @default.
- W2807843553 hasIssue "3" @default.
- W2807843553 hasLocation W28078435531 @default.
- W2807843553 hasOpenAccess W2807843553 @default.
- W2807843553 hasPrimaryLocation W28078435531 @default.
- W2807843553 hasRelatedWork W1559989201 @default.
- W2807843553 hasRelatedWork W1966316043 @default.
- W2807843553 hasRelatedWork W1966363722 @default.
- W2807843553 hasRelatedWork W1995155945 @default.
- W2807843553 hasRelatedWork W2084876706 @default.
- W2807843553 hasRelatedWork W2085358950 @default.
- W2807843553 hasRelatedWork W2090451225 @default.
- W2807843553 hasRelatedWork W2146658361 @default.
- W2807843553 hasRelatedWork W2333438334 @default.
- W2807843553 hasRelatedWork W2347788315 @default.
- W2807843553 hasRelatedWork W2592048514 @default.
- W2807843553 hasRelatedWork W2592580184 @default.
- W2807843553 hasRelatedWork W2604347866 @default.
- W2807843553 hasRelatedWork W2605265093 @default.
- W2807843553 hasRelatedWork W2728712607 @default.
- W2807843553 hasRelatedWork W3002934321 @default.
- W2807843553 hasRelatedWork W3095569949 @default.
- W2807843553 hasRelatedWork W3176202205 @default.
- W2807843553 hasRelatedWork W3210120060 @default.
- W2807843553 hasRelatedWork W3211717703 @default.
- W2807843553 hasVolume "6" @default.
- W2807843553 isParatext "false" @default.
- W2807843553 isRetracted "false" @default.
- W2807843553 magId "2807843553" @default.
- W2807843553 workType "article" @default.