Polarizabilities of Aromatic Five-Membered Rings: Azoles

Kassimi, N. El-Bakali; Doerksen, Robert J.; Thakkar, Ajit J.

doi:10.1021/j100034a017

Cited by 54 publications

(24 citation statements)

References 7 publications

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“…Theoretically (Rodgers & Armentrout, 1999a), the structure of Li (2H-tetrazole) is found to have the metal ion residing in a position close to the overall ligand dipole, which lies near N3 (Kassimi, Doerksen & Thakkar, 1995). As the metal ion gets larger, it moves toward the adjacent N4 atom such that interactions with both lone pairs increase.…”

Section: E Chelating Effectsmentioning

confidence: 99%

Noncovalent metal-ligand bond energies as studied by threshold collision-induced dissociation

Rodgers

Armentrout

2000

Mass Spectrom. Rev.

332

306

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This review focuses on noncovalent metal ion–ligand complexes and measurements of the bond energies of such species. The method utilized in this work is threshold collision‐induced dissociation (CID), as achieved using a guided ion beam tandem mass spectrometer. Accurate determination of bond energies requires attention to many details of the experiments and data analysis. These details are discussed thoroughly and compared to other methods. A comprehensive listing of metal–ligand bond dissociation energies determined by threshold CID is provided. This list includes a variety of metals (alkalis, magnesium, aluminum, and first and second row transition metals), many different types of ligands, and variations in the number of ligands. The trends in these values are discussed, and we elucidate the importance of ion–dipole and ion–induced dipole interactions, chelation, different conformers and tautomers, steric interactions, solvation phenomena, and electronic effects such as hybridization and promotion. © 2000 John Wiley & Sons, Inc., Mass Spec Rev 19: 215–247, 2000

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Section: E Chelating Effectsmentioning

confidence: 99%

Noncovalent metal-ligand bond energies as studied by threshold collision-induced dissociation

Rodgers

Armentrout

2000

Mass Spectrom. Rev.

332

306

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“…Other theoretical calculations have arrived at the same conclusion: 20.5 (HF/6-31G*), [33] 14.7 (HF/ DZ), [37] 19.7 (HF/6-31G**//HF/6-31G*), [34] 14.8 (MP2/6- [38] 20.9 kJ mol Ϫ1 (MP2/6-31G*). [39,40] The case of phenyl-v-triazole 4 had not been studied previously. Here, the 2H tautomer 4b is also the most stable, the next one (4a) is 16.5 kJ mol Ϫ1 higher in energy and the least stable is 4c (by 20.1 kJ mol Ϫ1 ).…”

Section: Equilibria Involved and Theoretical Considerationsmentioning

confidence: 99%

Basicity of N-H- and N-Methyl-1,2,3-triazoles in the Gas Phase, in Solution, and in the Solid State − An Experimental and Theoretical Study

et al. 2001

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Keywords: Ab initio calculations / Crystal structure / FT-ICR basicity / Tautomerism / 1,2,3-TriazolesThe gas-phase and aqueous basicities of six 1,2,3-triazoles have been determined, the former by FT-ICR and the latter by spectrophotometry and 1 H NMR. The gas-phase experiments agree very well with the Gibbs free energies calculated at the B3LYP/6-31G* level. In contrast, only semiquantitative ascertainments are possible when basicities in the gas phase and in solution are compared. It is possible, with the aid of calculations, to obtain a complete picture of the complex equilibria involved in C-substituted N-H-1,2,3-tria-

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“…Another example of chelation occurs in the binding to 2H-tetrazole. Theoretically (Rodgers & Armentrout, 1999a), the structure of Li (2H-tetrazole) is found to have the metal ion residing in a position close to the overall ligand dipole, which lies near N3 (Kassimi, Doerksen & Thakkar, 1995). As the metal ion gets larger, it moves toward the adjacent N4 atom such that interactions with both lone pairs increase.…”

Section: E Chelating Effectsmentioning

confidence: 99%

Noncovalent metal–ligand bond energies as studied by threshold collision‐induced dissociation

Rodgers

Armentrout

2000

Mass Spectrom. Rev.

View full text Add to dashboard Cite

Polarizabilities of Aromatic Five-Membered Rings: Azoles

Cited by 54 publications

References 7 publications

Noncovalent metal-ligand bond energies as studied by threshold collision-induced dissociation

Noncovalent metal-ligand bond energies as studied by threshold collision-induced dissociation

Basicity of N-H- and N-Methyl-1,2,3-triazoles in the Gas Phase, in Solution, and in the Solid State − An Experimental and Theoretical Study

Noncovalent metal–ligand bond energies as studied by threshold collision‐induced dissociation

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