Reactions of Ca+, Zn+ and all first‐row atomic transition metal ions with O2 are studied using guided ion beam techniques. While reactions of the ground states of Sc+, Ti+, and V+ are exothermic, the remaining metal ions react with O2 in endothermic processes. Analyses of these endothermic reactions provide new determinations of the M+–O bond energies for these eight elements. Source conditions are varied such that the contributions of excited states of the metal ions can be explicitly considered for Mn+, Co+, Ni+, and Cu+. Results (in eV) at 0 K are D0(Ca+–O)= 3.57±0.05, D0(Cr+–O)=3.72±0.12, D0(Mn+–O)=2.95±0.13, D0(Fe+–O)=3.53±0.06 (reported previously), D0(Co+–O)=3.32±0.06, D0(Ni+–O) =2.74±0.07, D0(Cu+–O)=1.62±0.15, and D0(Zn+–O)=1.65±0.12. These values along with literature data for neutral metal oxide bond energies and ionization energies are critically evaluated. Periodic trends in the ionic metal oxide bond energies are compared with those of the neutral metal oxides and those of other related molecules.

Reactions of fourth‐period metal ions (Ca+−Zn+) with O2: Metal‐oxide ion bond energies

One of the key features of applying ion beam techniques to organometallic systems, recognized in its first application [1], has been the ability to determine quantitative thermodynamic information for coordinatively unsaturated organometallic molecules. Gas-phase methods are particularly useful for studies of such species, which are highly reactive because they are not stable 18-e- complexes. This feature is used to advantage in examining the periodic trends in transition metal thermochemistry where the identity of the metal is systematically varied while maintaining the same ligands. Alternatively, trends where the type of ligand is varied for a particular metal allow the various contributions to the bonding to be more completely assessed. Finally, recent studies have examined how the bond energies change as the number of ligands on the metal is systematically increased

Gas-phase thermochemistry of transition metal ligand systems: reassessment of values and periodic trends

Iron-containing molecules and ions with various types of bonding were calculated using DFT theory (B3LYP functional) and an energy-adjusted effective core potential for iron (ECP(S)). Examination of calculated geometries, bond dissociation energies, ionization energies, enthalpies of formation, and harmonic frequencies and their comparison with experimental and higher level (CCSD(T), MCPF, CASSCF) computational data show that B3LYP/ECP(S) calculations of iron-containing species are capable of giving reliable results. The dissociation energies were calculated for iron-containing species with various bonding interactions having experimental estimates of bond strengths varying from 5.0 (Fe+−H2) to 99.5 kcal/mol (Fe+−CH), i.e., within a range of 95 kcal/mol, do not reveal any systematic trends in the errors. The average absolute deviation is 4.6 kcal/mol. The maximum deviation from the experimental D0 value is +8.0 kcal/mol for Fe+−CH. This experimental estimate, however, has an uncertainty of ±7 kcal/mol. Th...

Performance of the B3LYP/ECP DFT Calculations of Iron-Containing Compounds

The Fe-O (Iron-Oxygen) System

The photoelectron spectra of FeO− and FeO−2 are obtained at 3.49 eV photon energy. Transitions to the ground state (5Δ) and three low‐lying excited states (5Σ+, 3Σ+, and 3Δ) of FeO are observed. The two low‐spin excited states found at 6770 and 8310 cm−1 above the ground state, respectively, have not been observed before. The two Σ states, characteristic of detachment of a nonbonding electron from the FeO− anion, exhibit no vibrational progressions while a vibrational progression is observed for each of the two Δ states. The two high‐spin states 5Δ and 5Σ+ are in agreement with a previous photoelectron study [P.C. Engelking and W. C. Lineberger, J. Chem. Phys. 66, 5054 (1977)]. The 3Δ state has a vibrational frequency of 800 (50) cm−1. The spectrum of FeO−2 only shows one major feature with little vibrational structure at this photon energy. The electron affinity of FeO2 is determined to be 2.358 (0.030) eV.

http://casey.brown.edu/chemistry/research/LSWang/publications/31.pdf

Photoelectron spectroscopy of FeO− and FeO−2: Observation of low‐spin excited states of FeO and determination of the electron affinity of FeO2

The dissociation energies D 0 0 (FeO) = 95.9 ± 1.8 and D 0 0 (MnO) = 88.1 ± 1.8 kcal mol-1 were determined by studying the metathesis reactions FeO(g) + Se(g) = Fe(g) + SeO(g) and MnO(g) + Fe(g) = Mn(g) + FeO(g) by the mass spectrometric Knudsen cell method in the respective temperature intervals, 1640–1810 K and 1660–2060 K. These results are critically compared with the literature data, which implied the need for their reevaluation and a review of the thermodynamic data for FeOH(g) and FeO2(g). For the latter molecule, thermodynamic functions are presented.

Determination of the Dissociation Energies of Gaseous Iron Monoxide and Manganese Monoxide by the Mass Spectrometric Knudsen Cell Method

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

J. Drowart

Author Tools

Chat about Author

Papers

Determination of the Dissociation Energies of Gaseous Iron Monoxide and Manganese Monoxide by the Mass Spectrometric Knudsen Cell Method