Theoretical study of cyanophosphapropyne (NCCP), isocyanophosphapropyne (CNCP) and their isomers: stability and properties

Literature Information

Publication Date 2001-04-05
DOI 10.1039/B100463H
Impact Factor 3.676
Authors

Tamás Veszprémi, Minh Tho Nguyen


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Abstract

Exploration of portions of the (C2NP) potential energy surface using both B3LYP and CCSD(T) methods with the 6-311++G(d,p) basis set, indicates that cyanophosphapropyne NC–CP is the most stable isomer, followed by isocyanophosphapropyne CN–CP, the linear azaphosphadicarbon CCNP and the bent isocyanophosphavinylidene NC–PC. These higher-lying isomers are relatively stable with respect to unimolecular rearrangements and fragmentations. Their molecular properties including the geometries, rotational constants, vibrational wavenumbers, 13C and 31P NMR chemical shifts, heats of formation, excitation and ionisation energies, proton and electron affinities were determined. For the thermochemical quantities, CCSD(T) and EOM-CCSD computations with larger 6-311++G(3df,2p) and aug-cc-pVTZ basis sets were employed. It is remarkable that as a substituent, the phosphaethynyl –CP moiety exerts a remarkably strong electron donor effect which markedly enhances the electron density and basicity of the attaching moieties. Thus, the proton affinities at N in NC–CP and at C in CN–CP are significantly increased thanks to the CP effect whereas those at C of CP are, as a consequence, strongly reduced.

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Contents and Chemical Biology

Front/Back Matter

DOI: 10.1039/B817178P

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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