Abstract
The structures and isomerization pathways of singlet and triplet PC 3P isomers are investigated at the DFT/B3LYP/6-311G(d) level. Among the 23 triplet and 18 singlet isomers, the global minimum is PCCCP 3 1 with ∑ g − 3 electronic state. It can be viewed as resonance structures among |P C–C C– P| , |P C C C P| , and |P C– C –C P|. Additionally, chainlike isomer 1PCPCC, ring isomers 1PC–cCCP, 1CC–cCPP, c 1PCPCC, c 1PCCCP, and cage-like isomers cage- 1PPCCC and cage- 1PCPCC also posses considerable kinetic stability. These eight isomers are predicted to be possible candidates for future experimental and astrophysical detection. Furthermore, the QCISD/6-311G(d) and DFT/B3LYP/cc-pVTZ calculations are performed on the structures and harmonic vibrational frequencies of the relevant species so as to aid their future laboratory and interstellar detection.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
