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The extended Woodward UV rules formula for all possible structures
Author(s) -
Kang Grace,
Kang Yinan,
Kang FuAn
Publication year - 2021
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.4186
Subject(s) - chemistry , graphics , inverse , software , matrix (chemical analysis) , plane (geometry) , maxima and minima , maxima , computer graphics (images) , microsoft excel , algorithm , computational science , mathematical analysis , geometry , computer science , programming language , chromatography , mathematics , art , performance art , art history , operating system
A new accurate formula for the extended Woodward UV rules for all possible eight structures of α,β‐unsaturated ketones, λ max = 212.82 + 11.37 N sub + 4.79 N exo , was discovered by solving 56 ordered triples using Microsoft Excel's inverse matrix method, with an overall 99.9% accuracy between the observed and calculated maxima values. This discovered formula and these eight unique data points can be illustrated in the linear‐equation plane or visualized in the three‐dimensional graphics using computer software.