Matches in SemOpenAlex for { <https://semopenalex.org/work/W2333857910> ?p ?o ?g. }
- W2333857910 endingPage "981" @default.
- W2333857910 startingPage "972" @default.
- W2333857910 abstract "A series of aldol products synthesized from the reactions of acetone and cyclohexanone with 2,3,4-substituted benzaldehydes have been studied by electronic circular dichroism (ECD) and time-dependent density functional theory (TDDFT). The influence of various functionals and basis sets on the simulated ECD properties has been tested, and the dependence of the spectra on the flexibility of the molecules has also been demonstrated. The relationship between substituents and chromophores has been discussed in detail. For aldol products of 3,4-substituted nitrobenzaldehydes, Cotton effects observed in the region of 230−400 nm lead to critical ECD pattern, with electron transfer between the nitrobenzene group and the β-hydroxy ketone moiety. The cyclohexanone group exhibits interaction with the nitrobenzene group, which results in a transition mechanism essentially different from that of acetone. The ECD pattern is also modified by the additional chirality localized at the cyclohexanone group. The most prominent effects observed in the nitro-group-substituted aldols are the electrophilic effect and conjugative effect between the nitro group and the benzene ring. These are not observed strikingly for the other substituents studied in this work." @default.
- W2333857910 created "2016-06-24" @default.
- W2333857910 creator A5000732757 @default.
- W2333857910 creator A5002796751 @default.
- W2333857910 creator A5011011082 @default.
- W2333857910 creator A5011065863 @default.
- W2333857910 creator A5041537097 @default.
- W2333857910 date "2010-12-02" @default.
- W2333857910 modified "2023-10-12" @default.
- W2333857910 title "Effect of Substituted Groups on the Electronic Circular Dichroism of Aldols: A Combined Experimental and Time-Dependent DFT Study" @default.
- W2333857910 cites W1965668217 @default.
- W2333857910 cites W1968161920 @default.
- W2333857910 cites W1971063822 @default.
- W2333857910 cites W1974805979 @default.
- W2333857910 cites W1975758354 @default.
- W2333857910 cites W1979382691 @default.
- W2333857910 cites W1981249397 @default.
- W2333857910 cites W1981368803 @default.
- W2333857910 cites W1982356449 @default.
- W2333857910 cites W1985730811 @default.
- W2333857910 cites W1986723974 @default.
- W2333857910 cites W1986788583 @default.
- W2333857910 cites W1989490429 @default.
- W2333857910 cites W1990377303 @default.
- W2333857910 cites W1991170193 @default.
- W2333857910 cites W1993077801 @default.
- W2333857910 cites W2001021123 @default.
- W2333857910 cites W2002308579 @default.
- W2333857910 cites W2005181834 @default.
- W2333857910 cites W2007458293 @default.
- W2333857910 cites W2007505641 @default.
- W2333857910 cites W2016129087 @default.
- W2333857910 cites W2023271753 @default.
- W2333857910 cites W2027951683 @default.
- W2333857910 cites W2034563070 @default.
- W2333857910 cites W2035624288 @default.
- W2333857910 cites W2036125344 @default.
- W2333857910 cites W2043050460 @default.
- W2333857910 cites W2043289059 @default.
- W2333857910 cites W2048525790 @default.
- W2333857910 cites W2053235603 @default.
- W2333857910 cites W2054704030 @default.
- W2333857910 cites W2055522961 @default.
- W2333857910 cites W2057251728 @default.
- W2333857910 cites W2063782649 @default.
- W2333857910 cites W2068119158 @default.
- W2333857910 cites W2068839564 @default.
- W2333857910 cites W2069006374 @default.
- W2333857910 cites W2071379232 @default.
- W2333857910 cites W2076072657 @default.
- W2333857910 cites W2076983413 @default.
- W2333857910 cites W2086957099 @default.
- W2333857910 cites W2087097267 @default.
- W2333857910 cites W2090205350 @default.
- W2333857910 cites W2091464952 @default.
- W2333857910 cites W2096133031 @default.
- W2333857910 cites W2097457838 @default.
- W2333857910 cites W2097996812 @default.
- W2333857910 cites W2103400998 @default.
- W2333857910 cites W2104302397 @default.
- W2333857910 cites W2109215962 @default.
- W2333857910 cites W2110885599 @default.
- W2333857910 cites W2124280523 @default.
- W2333857910 cites W2126281123 @default.
- W2333857910 cites W2143981217 @default.
- W2333857910 cites W2144770641 @default.
- W2333857910 cites W2163524891 @default.
- W2333857910 cites W2164325425 @default.
- W2333857910 cites W2172118867 @default.
- W2333857910 cites W2322848908 @default.
- W2333857910 cites W2952546779 @default.
- W2333857910 cites W2953059452 @default.
- W2333857910 cites W3004819840 @default.
- W2333857910 cites W4229602363 @default.
- W2333857910 cites W4240035468 @default.
- W2333857910 doi "https://doi.org/10.1021/jp1046722" @default.
- W2333857910 hasPublicationYear "2010" @default.
- W2333857910 type Work @default.
- W2333857910 sameAs 2333857910 @default.
- W2333857910 citedByCount "5" @default.
- W2333857910 countsByYear W23338579102012 @default.
- W2333857910 countsByYear W23338579102013 @default.
- W2333857910 countsByYear W23338579102014 @default.
- W2333857910 crossrefType "journal-article" @default.
- W2333857910 hasAuthorship W2333857910A5000732757 @default.
- W2333857910 hasAuthorship W2333857910A5002796751 @default.
- W2333857910 hasAuthorship W2333857910A5011011082 @default.
- W2333857910 hasAuthorship W2333857910A5011065863 @default.
- W2333857910 hasAuthorship W2333857910A5041537097 @default.
- W2333857910 hasConcept C121332964 @default.
- W2333857910 hasConcept C124668440 @default.
- W2333857910 hasConcept C133571119 @default.
- W2333857910 hasConcept C147597530 @default.
- W2333857910 hasConcept C152365726 @default.
- W2333857910 hasConcept C161790260 @default.
- W2333857910 hasConcept C178790620 @default.
- W2333857910 hasConcept C185592680 @default.
- W2333857910 hasConcept C20621625 @default.