Simple Quantitative Structure-Property Relationship (QSPR) modeling of 17O carbonyl chemical shifts in substituted benzaldehydes compared to DFT and empirical approaches

Journal of Physical Chemistry A

Volumn 112, Issue 27, 2008, Pages 6134-6149

  Kiralj, Rudolf ^a   Ferreira, Márcia M C ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; BENZENE; ORGANIC COMPOUNDS; SULFUR COMPOUNDS;

BENZENE RINGS; CARBON-CARBON BONDS; DESCRIPTORS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP; QUANTITATIVE-STRUCTURE-PROPERTY RELATIONSHIPS; SEMIEMPIRICAL PM3; SUBSTITUTED BENZALDEHYDES;

ERROR ANALYSIS;

EID: 49149120517     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp800864s     Document Type: Article

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