Title

Correlation between Interaction Energy and Shift of the Carbonyl Stretching Frequency

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

11-1990

Publisher

Elsevier

Volume

174

Issue

2

First Page

179

Last Page

184

Abstract

The shift in the C-O stretching frequency of H2CO, when interacting with Na+, Mg2+, H+, H3O+, and H2O, fits a linear correlation with the computed interaction energy. The slope of this line is such that each 1 kcal mol−1 in ΔE is associated with a frequency decrease of 2 cm−1.