Matches in SemOpenAlex for { <https://semopenalex.org/work/W2021653907> ?p ?o ?g. }
Showing items 1 to 98 of
98
with 100 items per page.
- W2021653907 abstract "Abstract Semi-empirical (PM3, AM1) and ab initio (B3LYP/6-31G(d,p)) calculations of the structure and energies of isolated 3-nitrobenzaldehyde (3-NBA) reveal that the planar trans and cis isomers are in equilibrium, with the trans being more stable by about 2.2 kJ/mol. The experimental dipole moments of 3-NBA in solvents of dielectric permittivity e ranging from 1.9 to 25 have been determined. The increase in the mean dipole moment with increasing e can be well explained in terms of the trans ⇔ cis equilibrium and dipolar isomer–solvent interaction. The heterogeneous dielectric medium model with two concentric dielectric layers proved to be the best description for this interaction. On the other hand, the intrinsic experimental Gibbs energy for the trans ⇔ cis conversion obtained from this model was higher than the quantum-chemical values. It is suggested that the quadrupolar interaction acts oppositely to the dipolar one stabilizing the more quadrupolar trans isomer." @default.
- W2021653907 created "2016-06-24" @default.
- W2021653907 creator A5018329647 @default.
- W2021653907 creator A5050784132 @default.
- W2021653907 creator A5090015815 @default.
- W2021653907 date "2004-11-01" @default.
- W2021653907 modified "2023-10-17" @default.
- W2021653907 title "Solvent influence on conformational equilibrium in 3-nitrobenzaldehyde" @default.
- W2021653907 cites W1971951798 @default.
- W2021653907 cites W1981315451 @default.
- W2021653907 cites W1983348238 @default.
- W2021653907 cites W1987848557 @default.
- W2021653907 cites W1989396696 @default.
- W2021653907 cites W1999904979 @default.
- W2021653907 cites W2006073170 @default.
- W2021653907 cites W2017850521 @default.
- W2021653907 cites W2033569678 @default.
- W2021653907 cites W2035877711 @default.
- W2021653907 cites W2068363410 @default.
- W2021653907 cites W2082596373 @default.
- W2021653907 cites W2082812506 @default.
- W2021653907 cites W2087186541 @default.
- W2021653907 cites W2091096019 @default.
- W2021653907 cites W2094529867 @default.
- W2021653907 cites W2119627665 @default.
- W2021653907 cites W2312849660 @default.
- W2021653907 cites W2317721861 @default.
- W2021653907 cites W2326203395 @default.
- W2021653907 cites W2331468059 @default.
- W2021653907 cites W627398781 @default.
- W2021653907 cites W874795873 @default.
- W2021653907 doi "https://doi.org/10.1016/j.molstruc.2004.05.032" @default.
- W2021653907 hasPublicationYear "2004" @default.
- W2021653907 type Work @default.
- W2021653907 sameAs 2021653907 @default.
- W2021653907 citedByCount "9" @default.
- W2021653907 countsByYear W20216539072015 @default.
- W2021653907 crossrefType "journal-article" @default.
- W2021653907 hasAuthorship W2021653907A5018329647 @default.
- W2021653907 hasAuthorship W2021653907A5050784132 @default.
- W2021653907 hasAuthorship W2021653907A5090015815 @default.
- W2021653907 hasConcept C121332964 @default.
- W2021653907 hasConcept C132439834 @default.
- W2021653907 hasConcept C133386390 @default.
- W2021653907 hasConcept C146477669 @default.
- W2021653907 hasConcept C147597530 @default.
- W2021653907 hasConcept C147789679 @default.
- W2021653907 hasConcept C173523689 @default.
- W2021653907 hasConcept C176788430 @default.
- W2021653907 hasConcept C178790620 @default.
- W2021653907 hasConcept C179254644 @default.
- W2021653907 hasConcept C183971685 @default.
- W2021653907 hasConcept C185592680 @default.
- W2021653907 hasConcept C22499117 @default.
- W2021653907 hasConcept C2780471494 @default.
- W2021653907 hasConcept C2781442258 @default.
- W2021653907 hasConcept C2991951333 @default.
- W2021653907 hasConcept C32909587 @default.
- W2021653907 hasConcept C62520636 @default.
- W2021653907 hasConcept C71240020 @default.
- W2021653907 hasConcept C97355855 @default.
- W2021653907 hasConceptScore W2021653907C121332964 @default.
- W2021653907 hasConceptScore W2021653907C132439834 @default.
- W2021653907 hasConceptScore W2021653907C133386390 @default.
- W2021653907 hasConceptScore W2021653907C146477669 @default.
- W2021653907 hasConceptScore W2021653907C147597530 @default.
- W2021653907 hasConceptScore W2021653907C147789679 @default.
- W2021653907 hasConceptScore W2021653907C173523689 @default.
- W2021653907 hasConceptScore W2021653907C176788430 @default.
- W2021653907 hasConceptScore W2021653907C178790620 @default.
- W2021653907 hasConceptScore W2021653907C179254644 @default.
- W2021653907 hasConceptScore W2021653907C183971685 @default.
- W2021653907 hasConceptScore W2021653907C185592680 @default.
- W2021653907 hasConceptScore W2021653907C22499117 @default.
- W2021653907 hasConceptScore W2021653907C2780471494 @default.
- W2021653907 hasConceptScore W2021653907C2781442258 @default.
- W2021653907 hasConceptScore W2021653907C2991951333 @default.
- W2021653907 hasConceptScore W2021653907C32909587 @default.
- W2021653907 hasConceptScore W2021653907C62520636 @default.
- W2021653907 hasConceptScore W2021653907C71240020 @default.
- W2021653907 hasConceptScore W2021653907C97355855 @default.
- W2021653907 hasLocation W20216539071 @default.
- W2021653907 hasOpenAccess W2021653907 @default.
- W2021653907 hasPrimaryLocation W20216539071 @default.
- W2021653907 hasRelatedWork W1976564103 @default.
- W2021653907 hasRelatedWork W1988601072 @default.
- W2021653907 hasRelatedWork W1992827324 @default.
- W2021653907 hasRelatedWork W2008660804 @default.
- W2021653907 hasRelatedWork W2036417085 @default.
- W2021653907 hasRelatedWork W2056564220 @default.
- W2021653907 hasRelatedWork W2059831734 @default.
- W2021653907 hasRelatedWork W2089665294 @default.
- W2021653907 hasRelatedWork W2090658058 @default.
- W2021653907 hasRelatedWork W2043849696 @default.
- W2021653907 isParatext "false" @default.
- W2021653907 isRetracted "false" @default.
- W2021653907 magId "2021653907" @default.
- W2021653907 workType "article" @default.