PCCP and its isomers: A theoretical study

B. Hajgató, N. N. Pham-Tran, T. Veszprémi, Tho Nguyen Minh Tho Nguyen

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Abstract

Structural and electronic features of the linear 1,4-diphosphabutadiyne P≡C-C≡P and its rhombic isomer were explored using ab initio quantum chemical methods. Portions of the lower-lying [C2P2] potential energy surfaces of both neutral and ionized states were constructed. Geometries, rotational constants, vibrational frequencies, proton affinities and heats of formation of the ground state planar structures were determined using B3LYP and CCSD(T) computations. The vertical excitation and ionization energies were evaluated using the equation of motion EOM-CCSD. Atomic basis sets of different qualities ranging from 6-311++G(d,p) to aug-cc-pV6Z, were employed. Some thermochemical parameters were evaluated as follows: heat of formation at 0 KΔfH0(PCCP) = 413 ± 8 kJ mol-1, adiabatic ionization energy IEa(PCCP) = 9.6 ± 0.2 eV, proton affinity PA(PCCP) = 715 ± 8 kJ mol-1. The heats of formation at 0 K of relevant species are: ΔfH0(CP) = 510 kJ mol-1 and ΔfH0(HCP) = 225 kJ mol-1, and the dissociation energies, De(H-CP) = 501 kJ mol-1 and De(PC-CP) = 606 kJ mol-1, with expected errors of ± 10 kJ mol-1.

Original languageEnglish
Pages (from-to)5158-5164
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume3
Issue number23
DOIs
Publication statusPublished - 2001

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heat of formation
Isomers
isomers
Ionization potential
affinity
Protons
ionization
Potential energy surfaces
protons
Excitation energy
planar structures
Vibrational spectra
Ground state
Equations of motion
energy
equations of motion
potential energy
dissociation
ground state
Geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

PCCP and its isomers : A theoretical study. / Hajgató, B.; Pham-Tran, N. N.; Veszprémi, T.; Minh Tho Nguyen, Tho Nguyen.

In: Physical Chemistry Chemical Physics, Vol. 3, No. 23, 2001, p. 5158-5164.

Research output: Contribution to journalArticle

Hajgató, B. ; Pham-Tran, N. N. ; Veszprémi, T. ; Minh Tho Nguyen, Tho Nguyen. / PCCP and its isomers : A theoretical study. In: Physical Chemistry Chemical Physics. 2001 ; Vol. 3, No. 23. pp. 5158-5164.
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