The extended Woodward UV rules formula for all possible structures. (13th January 2021)

• Record Type: Journal Article
• Authors: Kang, Grace; Kang, Yinan; Kang, Fu‐An
• Is Part Of: Journal of physical organic chemistry. Volume 34:Number 6(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-01-13
• Subjects: computer software -- mathematical formula -- UV‐Vis spectroscopy -- Woodward UV rules -- α, β‐unsaturated ketones; Chemistry, Physical organic -- Periodicals; 547.1
• DOI: 10.1002/poc.4186
• Languages: English
• ISSNs: 0894-3230

Abstract

Abstract: A new accurate formula for the extended Woodward UV rules for all possible eight structures of α, β‐unsaturated ketones, λmax = 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. Abstract : The Woodward UV Rules are extended from the original 5 selected structures to the all possible 8 structures of conjugated ketones. A new accurate mathematical formula is discovered by solving 56 ordered triples via the inverse matrix method. The 8 unique absorption maxima are illustrated and visualized in the 3‐dimensional Woodward UV plane using computer software.The Woodward UV Rules are extended from the original 5 selected structures to the all possible 8 structures of conjugated ketones. A new accurate mathematical formula is discovered by solving 56 ordered triples via the inverse matrix method. The 8 unique absorption maxima are illustrated and visualized in the 3‐dimensional Woodward UV plane using computer software.