Unexpected reversal of stability in strained systems containing one-electron bonds.


Journal

Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160

Informations de publication

Date de publication:
07 Dec 2019
Historique:
pubmed: 12 11 2019
medline: 12 11 2019
entrez: 12 11 2019
Statut: ppublish

Résumé

Ring strain energy is a very well documented feature of neutral cycloalkanes, and influences their structural, thermochemical and reactivity properties. In this work, we apply density functional theory and high-level coupled cluster calculations to describe the geometry and relative stability of C

Identifiants

pubmed: 31709438
doi: 10.1039/c9cp04964a
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

24984-24992

Auteurs

Felipe Fantuzzi (F)

Instituto de Química, Universidade Federal do Rio de Janeiro, Av. Athos da Silveira Ramos 149, 21941-909, Rio de Janeiro, Brazil. chaer01@gmail.com and Institute for Inorganic Chemistry, Julius-Maximilians-Universität Würzburg, Am Hubland, 97074 Würzburg, Germany and Institute for Physical and Theoretical Chemistry, Julius-Maximilians-Universität Würzburg, Emil-Fischer-Straße 42, 97074 Würzburg, Germany.

Wania Wolff (W)

Instituto de Física, Universidade Federal do Rio de Janeiro, Av. Athos da Silveira Ramos 149, 21941-972, Rio de Janeiro, Brazil. wania@if.ufrj.br.

Heidy M Quitián-Lara (HM)

Observatório do Valongo, Universidade Federal do Rio de Janeiro, Ladeira do Pedro Antônio 43, 20080-090, Rio de Janeiro, Brazil.

Heloisa M Boechat-Roberty (HM)

Observatório do Valongo, Universidade Federal do Rio de Janeiro, Ladeira do Pedro Antônio 43, 20080-090, Rio de Janeiro, Brazil.

Gerhard Hilgers (G)

Physikalisch-Technische Bundesanstalt, Bundesallee 100, 38116 Braunschweig, Germany.

Benedikt Rudek (B)

Physikalisch-Technische Bundesanstalt, Bundesallee 100, 38116 Braunschweig, Germany and Massachusetts General Hospital, Department of Radiation Oncology, 30 Fruit Street, Boston, MA 02114, USA.

Marco Antonio Chaer Nascimento (MAC)

Instituto de Química, Universidade Federal do Rio de Janeiro, Av. Athos da Silveira Ramos 149, 21941-909, Rio de Janeiro, Brazil. chaer01@gmail.com.

Classifications MeSH