Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, Pa
Literature Information
Eddy Lontchi, Marcos M. Mason, Monica Vasiliu, David A. Dixon
Structures for the mono-, di-, and tri-bridge isomers of M2O5 as well as those for the MO2 and MO3 fragments for M = V, Nb, Ta, and Pa were optimized at the density functional theory (DFT) level. Single point CCSD(T) calculations extrapolated to the complete basis set (CBS) limit at the DFT geometries were used to predict the energetics. The lowest energy dimer isomer was the di-bridge for M = V and Nb and the tri-bridge for M = Ta and Pa. The di-bridge isomers were predicted to be composed of MO2+ and MO3− fragments, whereas the mono- and tri-bridge are two MO2+ fragments linked by an O2−. The heats of formation of M2O5 dimers, as well as MO2 and MO3 neutral and ionic species were predicted using the Feller–Peterson–Dixon (FPD) approach. The heats of formation of the MF5 species were calculated to provide additional benchmarks. Dimerization energies to form the M2O5 dimers are predicted to become more negative going down group 5 and range from −29 to −45 kcal mol−1. The ionization energies (IEs) for VO2 and TaO2 are essentially the same at 8.75 eV whereas the IEs for NbO2 and PaO2 are 8.10 and 6.25 eV, respectively. The predicted adiabatic electron affinities (AEAs) range from 3.75 eV to 4.45 eV for the MO3 species and vertical detachment energies from 4.21 to 4.59 eV for MO3−. The calculated MO bond dissociation energies increase from 143 kcal mol−1 for M = V to ∼170 kcal mol−1 for M = Nb and Ta to ∼200 kcal mol−1 for M = Pa. The M–O bond dissociation energies are all similar ranging from 97 to 107 kcal mol−1. Natural bond analysis provided insights into the types of chemical bonds in terms of their ionic character. Pa2O5 is predicted to behave like an actinyl species dominated by the interactions of approximately linear PaO2+ groups.
Recommended Journals

Russian Journal of Organic Chemistry

Russian Journal of Applied Chemistry

Russian Journal of Bioorganic Chemistry

Russian Journal of General Chemistry

Journal of Saudi Chemical Society

Journal of Natural Medicines

Current Opinion in Colloid & Interface Science

Organic Process Research & Development

Saudi Pharmaceutical Journal

Drug Discovery Today
Related Literature
Direct synthesis of bicyclic guanidines through unprecedented palladium(ii) catalysed diamination with copper chloride as oxidant‡
Claas H. Hövelmann, Jan Streuff, Lydia Brelot, Kilian Muñiz
DOI: 10.1039/B719479J
Superhydrophobic pure silver surface with flower-like structures by a facile galvanic exchange reaction with [Ag(NH3)2]OH
Debao Xiao, Longtian Kang, Zhongliang Wang, Shuxiao Zhang, Ying Ma, Hongbing Fu, Jiannian Yao
DOI: 10.1039/B803959C
Addition polymerization of 1,1-dimesitylneopentylgermene: synthesis of a polygermene
Laura C. Pavelka, Simon J. Holder, Kim M. Baines
DOI: 10.1039/B801762J
A 280 μW cm−2 biofuel cell operating at low glucose concentration
DOI: 10.1039/B801786G
19F NMR based pH probes: lanthanide(iii) complexes with pH-sensitive chemical shifts
Alan M. Kenwright, Ilya Kuprov, Elena De Luca, David Parker, Shashi U. Pandya, P. Kanthi Senanayake, David G. Smith
DOI: 10.1039/B802838A
Asymmetric synthesis of β-lactams using chiral-memory effect on photochemical γ-hydrogen abstraction by thiocarbonyl group
Masami Sakamoto, Hiroya Kawanishi, Takashi Mino, Tsutomu Fujita
DOI: 10.1039/B801524D
Crystal structure of low-dimensional Cu(i) iodide: DFT prediction of cuprophilic interactions
Navaratnarajah Kuganathan, Jennifer C. Green
DOI: 10.1039/B804636K
Quantum dot probes for bacteria distinguish Escherichia coli mutants and permit in vivo imaging
W. Matthew Leevy, Timothy N. Lambert, James R. Johnson, Joshua Morris, Bradley D. Smith
DOI: 10.1039/B803590C
You might also like
How should waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane be handled?
Waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane (...
How is 7-Fluoro-4-isoquinolinecarboxylic acid (CAS: 1841081-40-0) typically synthesized?
7-Fluoro-4-isoquinolinecarboxylic acid can be synthesized via a multi-step proce...
What are the physical and chemical properties of 2,3,5,6-Tetrabromothieno[3,2-b]thiophene (CAS: 124638-53-5)?
2,3,5,6-Tetrabromothieno[3,2-b]thiophene is a crystalline compound with a high m...
Is 1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (CAS: 1542705-92-9) safe?
1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indol...
What is the market or research trend for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3-methyl-4-oxo- (CAS: 113942-30-6)?
The market for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3...
What is 3-(Triisopropylsilyl)propiolaldehyde (CAS: 163271-80-5)?
3-(Triisopropylsilyl)propiolaldehyde is a synthetic organic compound with the CA...
What regulatory guidelines apply to 6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1)?
6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1) is subject to various regu...
How should waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)acetic acid (CAS: 885272-91-3) be handled?
Waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piper...
What are the physical and chemical properties of N,N'-4,4'-Biphenyldiyldiisonicotinamide (CAS: 55119-40-9)?
N,N'-4,4'-Biphenyldiyldiisonicotinamide is a white crystalline solid with a mole...
What industries use 6-Bromo-8-fluoro-2-quinazolinol (CAS: 1036756-15-6)?
6-Bromo-8-fluoro-2-quinazolinol is primarily used in the pharmaceutical industry...
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.




![(1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure (1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure](https://static.chemtradehub.com/structs/761/761423-87-4-dbeb.webp)