What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate

Huber, Stefan Matthias; Moughal Shahi, Abdul Rehaman; Aquilante, Francesco; Cramer, Christopher John; Gagliardi, Laura

doi:10.1021/ct900282m

Scientific article

English

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate

ContributorsHuber, Stefan Matthias; Moughal Shahi, Abdul Rehaman; Aquilante, Francesco; Cramer, Christopher John; Gagliardi, Laura

Published inJournal of chemical theory and computation, vol. 5, no. 11, p. 2967-2976

Publication date2009

Affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Research groups

Groupe Gagliardi

Citation (ISO format)

HUBER, Stefan Matthias et al. What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate. In: Journal of chemical theory and computation, 2009, vol. 5, n° 11, p. 2967–2976. doi: 10.1021/ct900282m

Article (Published version)

Identifiers

PID : unige:6169
DOI : 10.1021/ct900282m

Journal ISSN1549-9618

616views

472downloads

Creation20/04/2010 10:09:19

First validation20/04/2010 10:09:19

Update time14/03/2023 15:27:38

Status update14/03/2023 15:27:38

Last indexation29/10/2024 14:32:41

Archive ouverte UNIGE

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate

Technical informations