Theoretical study of cyanophosphapropyne (NCCP), isocyanophosphapropyne (CNCP) and their isomers: stability and properties
Literature Information
Tamás Veszprémi, Minh Tho Nguyen
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.
Recommended Journals
Related Literature
Room-temperature one-step immobilization of rod-like helical polymer onto hydrophilic substrates
Guangqing Guo, Masanobu Naito, Michiya Fujiki, Anubhav Saxena, Kento Okoshi, Yonggang Yang, Masaaki Ishikawa, Takahiro Hagihara
DOI: 10.1039/B310985B
Mixed halo/hydroxy carborane anions: thermally stable platforms for hydronium ion isolation
Daniel J. Stasko, Kevin J. Perzynski, Mark A. Wasil
DOI: 10.1039/B314475E
Fabrication of two-dimensionally ordered macroporous silica materials with controllable dimensions
Mandakini Kanungo, Maryanne M. Collinson
DOI: 10.1039/B311936J
Cooperative C–F⋯Si interaction in optically active helical polysilanes
Sun-Young Kim, Giseop Kwak, Yusuke Kawakami
DOI: 10.1039/B314723A
Disc-shaped triphenylenes in a smectic organisation
Paul H. J. Kouwer, Jahan Pourzand, Georg H. Mehl
DOI: 10.1039/B311919J
Synthesis of poly(para-phenylenevinylene) rotaxanes by aqueous Suzuki coupling
Jun Terao, Andrew Tang, Jasper J. Michels, Alexander Krivokapic, Harry L. Anderson
DOI: 10.1039/B311762F
Large macroscopic size changes in chemomechanical polymers with binding sites for metal ions
Hans-Jörg Schneider, Tianjun Liu
DOI: 10.1039/B310939A
Synthesis and characterization of novel chiral sulfonato–salen–manganese(iii) complex in a zinc–aluminium LDH host
Samiran Bhattacharjee, James A. Anderson
DOI: 10.1039/B315325H
A concise stereocontrolled formal total synthesis of (±)-podophyllotoxin using sulfoxide chemistry
Mike Casey, Claire M. Keaveney
DOI: 10.1039/B312245J
Terminally functionalized polyisobutylene oligomers as soluble supports in catalysis
David E. Bergbreiter, Jun Li
DOI: 10.1039/B312368E
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
Source Journal
Physical Chemistry Chemical Physics

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.










![9H-Fluoren-9-ylmethyl {15-[(2,5-dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}carbamate structure 9H-Fluoren-9-ylmethyl {15-[(2,5-dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}carbamate structure](https://static.chemtradehub.com/structs/131/1314378-14-7-4316.webp)



