FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994166072> ?p ?o ?g. }

• W1994166072 endingPage "2465" @default.
• W1994166072 startingPage "2465" @default.
• W1994166072 abstract "Several ortho, meta, and para substituted benzoic acids have been studied to quantify the substituent effects by analysing subtle variations in the molecular electrostatic potential minimum (Vmin) at the response site of the carboxylic acid moiety using density functional theory. For the first time, the ortho substituent effect is separated into contributions from electronic and proximity effects. A molecular fragment approach in conjunction with a rotation experiment on the COOH moiety of benzoic acid was used to quantify the proximity effects. The quantified proximity effect is in accord with previously proposed steric parameters. The proximity effect-corrected Vmin of ortho systems showed excellent linear correlations to both Vmin of para and meta systems which enabled the computation of the meta : para, ortho : para and meta : ortho electronic effect ratios yielding respective values of 1 : 1.108, 1 : 1.042 and 1 : 1.047. The additive nature of the substituent effects was also tested using the Vmin computation on multiply-substituted benzoic acids. It is found that the total substituent effect is approximately 86.3% of the sum of the individual contributions which was in contrast to a value of 98.5% observed in aliphatic systems (Phys. Chem. Chem. Phys., 2008, 10, 6492–6499)." @default.
• W1994166072 created "2016-06-24" @default.
• W1994166072 creator A5041207056 @default.
• W1994166072 creator A5083009638 @default.
• W1994166072 date "2009-01-01" @default.
• W1994166072 modified "2023-09-27" @default.
• W1994166072 title "Quantification of substituent effects using molecular electrostatic potentials: additive nature and proximity effects" @default.
• W1994166072 cites W1962917432 @default.
• W1994166072 cites W1964143567 @default.
• W1994166072 cites W1964883541 @default.
• W1994166072 cites W1965444881 @default.
• W1994166072 cites W1966814641 @default.
• W1994166072 cites W1968187937 @default.
• W1994166072 cites W1970594991 @default.
• W1994166072 cites W1971492791 @default.
• W1994166072 cites W1971591290 @default.
• W1994166072 cites W1973419720 @default.
• W1994166072 cites W1973992532 @default.
• W1994166072 cites W1982761410 @default.
• W1994166072 cites W1985273146 @default.
• W1994166072 cites W1987898672 @default.
• W1994166072 cites W1988004447 @default.
• W1994166072 cites W1991879657 @default.
• W1994166072 cites W1996489919 @default.
• W1994166072 cites W1996751668 @default.
• W1994166072 cites W2006995883 @default.
• W1994166072 cites W2007151696 @default.
• W1994166072 cites W2008955388 @default.
• W1994166072 cites W2012794819 @default.
• W1994166072 cites W2015271090 @default.
• W1994166072 cites W2020089770 @default.
• W1994166072 cites W2020572981 @default.
• W1994166072 cites W2022618280 @default.
• W1994166072 cites W2023271753 @default.
• W1994166072 cites W2044879141 @default.
• W1994166072 cites W2046001773 @default.
• W1994166072 cites W2046018788 @default.
• W1994166072 cites W2052997951 @default.
• W1994166072 cites W2053307439 @default.
• W1994166072 cites W2058541393 @default.
• W1994166072 cites W2060244965 @default.
• W1994166072 cites W2063531398 @default.
• W1994166072 cites W2065839604 @default.
• W1994166072 cites W2066174570 @default.
• W1994166072 cites W2068827583 @default.
• W1994166072 cites W2071273440 @default.
• W1994166072 cites W2073602667 @default.
• W1994166072 cites W2075142971 @default.
• W1994166072 cites W2075908472 @default.
• W1994166072 cites W2081746701 @default.
• W1994166072 cites W2084476175 @default.
• W1994166072 cites W2086481210 @default.
• W1994166072 cites W2088578951 @default.
• W1994166072 cites W2092666559 @default.
• W1994166072 cites W2104919248 @default.
• W1994166072 cites W2125549957 @default.
• W1994166072 cites W2127710605 @default.
• W1994166072 cites W2142090674 @default.
• W1994166072 cites W2143981217 @default.
• W1994166072 cites W2160790360 @default.
• W1994166072 cites W2168846672 @default.
• W1994166072 cites W2312860593 @default.
• W1994166072 cites W2313115109 @default.
• W1994166072 cites W2314595030 @default.
• W1994166072 cites W2314677429 @default.
• W1994166072 cites W2324777999 @default.
• W1994166072 cites W2330281130 @default.
• W1994166072 cites W2950908032 @default.
• W1994166072 cites W2951653285 @default.
• W1994166072 cites W3005277322 @default.
• W1994166072 cites W3005523604 @default.
• W1994166072 cites W4252117309 @default.
• W1994166072 cites W2171818964 @default.
• W1994166072 doi "https://doi.org/10.1039/b9nj00333a" @default.
• W1994166072 hasPublicationYear "2009" @default.
• W1994166072 type Work @default.
• W1994166072 sameAs 1994166072 @default.
• W1994166072 citedByCount "36" @default.
• W1994166072 countsByYear W19941660722012 @default.
• W1994166072 countsByYear W19941660722013 @default.
• W1994166072 countsByYear W19941660722015 @default.
• W1994166072 countsByYear W19941660722016 @default.
• W1994166072 countsByYear W19941660722018 @default.
• W1994166072 countsByYear W19941660722019 @default.
• W1994166072 countsByYear W19941660722020 @default.
• W1994166072 countsByYear W19941660722021 @default.
• W1994166072 countsByYear W19941660722022 @default.
• W1994166072 countsByYear W19941660722023 @default.
• W1994166072 crossrefType "journal-article" @default.
• W1994166072 hasAuthorship W1994166072A5041207056 @default.
• W1994166072 hasAuthorship W1994166072A5083009638 @default.
• W1994166072 hasConcept C147597530 @default.
• W1994166072 hasConcept C152365726 @default.
• W1994166072 hasConcept C178790620 @default.
• W1994166072 hasConcept C185592680 @default.
• W1994166072 hasConcept C201194858 @default.
• W1994166072 hasConcept C2776568683 @default.
• W1994166072 hasConcept C2778689049 @default.

• next