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A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea

TitleA Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea
Publication TypeJournal Article
Year of Publication2015
AuthorsWest, AC, Schmidt, M, Gordon, MS, Ruedenberg, K
JournalJournal of Physical Chemistry A
Volume119
Pagination10368-10375
Date Published10
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000363068000012
Keywordsdensity, matrix
Abstract

The analysis of molecular electron density matrices in terms of quasi-atomic orbitals, which was developed in previous investigations, is quantitatively exemplified by a detailed application to the urea molecule. The analysis is found to identify strong and weak covalent bonding interactions as well as intramolecular charge transfers. It yields a qualitative as well as quantitative ab initio description of the bonding structure of this molecule, which raises questions regarding some traditional rationalizations.

DOI10.1021/acs.jpca.5b03400
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Chemical Physics