Cover Image, Volume 39, Issue 10. Issue 10 (21st February 2018)

• Record Type: Journal Article
• Other Names: Gadre Shridhar R. guestEditor.; Suresh C. H. guestEditor.
• Is Part Of: Journal of computational chemistry. Volume 39:Issue 10(2018)
• Page Start: i
• Page End: i
• Publication Date: 2018-02-21
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.25193
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : Experimental and theoretical quantum crystallography enables the analysis of catalytically active species, e.g. Pd(Neoc)Cl2 (CO) (Neoc = 2, 9‐dimethyl‐1, 10‐phenanthroline), which is a possible intermediate in the catalytic carbonylation of amines and nitroarenes. On page 581, Piero Macchi and co‐workers address the stereochemical features of the complex and correlate them with site reactivities, in the context of the catalytic cycle. This is possible through analysis of the charge density distribution, the experimental wave function and the distributed atomic polarizabilities. (DOI:10.1002/jcc.25115 )