Photoelectron Spectroscopy of a Carbene/Silylene/Germylene Series

Arduengo, Anthony J.; Bock, Hans; Chen, Han; Denk, Michael; Dixon, David A.; Green, Jennifer C.; Herrmann, Wolfgang A.; Jones, Nancy Lee; Wagner, Mat­thias; West, Robert

doi:10.1021/ja00094a020

Cited by 346 publications

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“…We obtained a general, nearly perfect linear correlation between the HOMO energies calculated by using the 6-31+G* basis set and those using a much larger basis set (i.e., aug-cc-pVTZ+1). We demonstrated a very simple rule for determining whether a small basis set is adequate or not for calculating the LUMO energy η expt ) 1.5724η HL (LBS) + 1.282 eV (18) of a molecule. If the LUMO energy calculated by using the selected basis set is negative then that basis set is appropriate for studying qualitative trends.…”

Section: Resultsmentioning

confidence: 99%

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

2003

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Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using density functional theory. The calculations were done with the commonly used exchange-correlation functional B3LYP followed by a comprehensive analysis of the calculated highest-occupied and lowest-unoccupied Kohn-Sham orbital (HOMO and LUMO) energies. The basis set dependence of the DFT results shows that the economical 6-31+G* basis set is generally sufficient for calculating the HOMO and LUMO energies (if the calculated LUMO energies are negative) for use in correlating with molecular properties. The directly calculated ionization potential (IP), electron affinity (EA), electronegativity ( ), hardness (η), and first electron excitation energy (τ) are all in good agreement with the available experimental data. A generally applicable linear correlation relationship exists between the calculated HOMO energies and the experimental/calculated IPs. We have also found satisfactory linear correlation relationships between the calculated LUMO energies and experimental/calculated EAs (for the bound anionic states), between the calculated average HOMO/LUMO energies and values, between the calculated HOMO-LUMO energy gaps and η values, and between the calculated HOMO-LUMO energy gaps and experimental/ calculated first excitation energies. By using these linear correlation relationships, the calculated HOMO and LUMO energies can be employed to semiquantitatively estimate ionization potential, electron affinity, electronegativity, hardness, and first excitation energy.

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Section: Resultsmentioning

confidence: 99%

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

2003

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“…From then on, a number of theoretical calculations and physical studies had been performed and the results pointed out that cyclic delocalization and/or resonance (6 e -) in the imidazole ring was not a dominant factor to stabilize such carbene [35][36][37][38][39]. Indeed, in 1995, Arduengo and coworkers successfully synthesized the corresponding saturated carbene, the structure of which is represented as 11 in Scheme 3 [40].…”

Section: The Influence Of Aromaticity and The Stabilizing Efficiency mentioning

confidence: 99%

A Computational Study on the Kinetic Stability of Cyclic Boryl Anions~!2007-12-13~!2008-05-13~!2008-06-11~!

Lai¹,

Chou²

2008

TOCPJ

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Abstract:In this study, we perform an MPW1K investigation on the kinetic stability of a cyclic boryl anion. According to our calculation, the bulkier the R and R' groups are, the more kinetically stable a five-membered boryl anion may be. Nitrogen should be a more efficient donor to increase the kinetic stability of a cyclic boryl anion than P, As, O, S and Se. Although, one nitrogen atom is enough to stabilize a cyclic boryl anion from the kinetic aspect, the stability of a cyclic boryl anion increases as the number of nitrogen in the ring increases. The six-membered boryl anion is calculated to be more stable kinetically than the five-membered one that has been synthesized successfully.

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“…studies was carried out to determine why these compounds are formed in reactions [4][5][6] . Two major types of Carbenes are Silylene and Germylene.…”

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confidence: 99%

Energetic Property and Aromaticity in various Divalent Carbenes Derivatives: DFT and NMR Studies

Soleymani¹,

Dijvejin²,

Hesar³

2012

Orientjchem.

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Photoelectron Spectroscopy of a Carbene/Silylene/Germylene Series

Cited by 346 publications

References 0 publications

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

A Computational Study on the Kinetic Stability of Cyclic Boryl Anions~!2007-12-13~!2008-05-13~!2008-06-11~!

Energetic Property and Aromaticity in various Divalent Carbenes Derivatives: DFT and NMR Studies

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