The structure and energetics of pyrrolidinones, tetrahydrofuranones, piperidinones, and tetrahydropyranones: a computational study

• Type: Article in International Scientific Journal
• Date: 2013

Authors

miranda, ms (Author) FCUP; da silva, jcge (Author) FCUP; hon, c (Author) Other; mckerrall, sj (Author) Other; liebman, jf (Author) Other

Journal

Title: Structural Chemistry

Vol. 24

Pages: 1829-1839

ISSN: 1040-0400

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 4 Citations

Scopus - 6 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

CORDIS: Physical sciences > Chemistry

Other information

Authenticus ID: P-006-JB7

DOI: 10.1007/s11224-013-0237-x

Abstract (EN): We have performed high level ab initio quantum chemical calculations for 2- and 3-pyrrolidinone; tetrahydro-2- and -3-furanone; 2-, 3-, and 4-piperidinone; and tetrahydro-2-, -3-, and -4-pyranone. The most stable molecular structures were obtained from DFT calculations using the B3LYP density functional and the 6-31G(d) and 6-311+G(3df,2p) basis sets. The respective enthalpies of formation have been computed by the G3(MP2)//B3LYP composite method and appropriately chosen reactions. The calculated results are in excellent agreement with experimental data reported in the literature.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11