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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Theoretical study on structures and stability of C4P isomers
Guang-Tao Yu1, Yi-Hong Ding, Xu-Ri Huang
1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
The Journal of Physical Chemistry. A
|July 13, 2006
Summary
This study investigates carbon-phosphorus (C4P) isomers, identifying a linear cumulenic structure as the most stable. These findings offer crucial insights for detecting C4P in astrophysical environments.
Area of Science:
- Computational Chemistry
- Physical Chemistry
- Astrochemistry
Background:
- Carbon clusters are fundamental in interstellar chemistry.
- Understanding carbon-phosphorus (C4P) species is vital for astrochemistry.
- Previous studies lacked detailed theoretical exploration of C4P isomers.
Purpose of the Study:
- To computationally explore the structures, energetics, and stabilities of doublet C4P isomers.
- To provide a comprehensive potential energy surface for C4P.
- To identify promising candidates for laboratory and astrophysical detection.
Main Methods:
- Density Functional Theory (DFT) at the B3LYP level.
- Quasi-Configuration Interaction by Doublet (QCISD) method.
- Coupled Cluster Singles Doubles with perturbative Triples (CCSD(T)) method.
Main Results:
- Identified 12 minimum energy isomers and 27 transition states for C4P.
- The lowest energy isomer is a floppy CCCCP with a cumulenic structure.
- Two low-lying isomers, CCCCP and a ring-bonded PC-cCCC, are separated by a high-energy barrier, suggesting potential for detection.
Conclusions:
- The study presents the first detailed potential energy survey of CnP clusters, specifically C4P.
- The identified low-lying isomers are promising for future laboratory and astrophysical detection.
- Findings contribute to understanding isomerism in P-doped carbon vaporization processes and larger CnP radicals.
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