Frontispiece: Improved Infrared Spectra Prediction by DFT from a New Experimental Database. Issue 35 (22nd June 2017)

• Record Type: Journal Article
• Authors: Katari, Madanakrishna; Nicol, Edith; Steinmetz, Vincent; van der Rest, Guillaume; Carmichael, Duncan; Frison, Gilles
• Is Part Of: Chemistry. Volume 23:Issue 35(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-06-22
• Subjects: density functional calculations -- dft benchmark -- ir spectroscopy -- mass spectrometry -- organometallic complexes; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201783564
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : Prediction of gas phase infrared spectra can be improved by correcting DFT results by using a linear function instead of a scaling factor, as has been demonstrated through an approach combining organometallic synthesis, mass spectrometry, IRMPD spectroscopy, and quantum chemical calculations. The experimental studies have provided a new data set which is used to benchmark DFT methods. A means of defining confidence limits for any given computed structure is provided, for more details see the Full Paper by G. Frison et al. onpage 8414 ff.