Umbrella inversion and structure of phosphorus-containing compounds: A quantum chemical study

Author:

Al-Otaibi Jamelah S.1,El Gogary Tarek M.23ORCID,El-Demerdash Safinaz H.4

Affiliation:

1. Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

2. Department of Chemistry, Faculty of Science, Jazan University, Jazan, Saudi Arabia

3. School of Allied Health Science, Faculty of Health and Life Sciences, De Montfort University, Leicester UK

4. Chemistry Department, Faculty of Science, El-Menoufia University, Shebin El-Kom, Egypt

Abstract

Ab initio and density functional theory calculations were used to determine structure and inversion barrier at phosphorous (III) for open and cyclic phosphorus-containing compounds. Structures of the investigated systems were compared with the available experimental data. Effects of ring size on the P-inversion barriers in these molecules have been discussed. The largest/smallest inversion barrier was reported for phosphocyclopropene/trivinylphosphine (85.1/21.0 kcal/mol). Inversion rate and half-life time were computed.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

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