Influence of Cation on Molecular and Electronic Structures of Meisenheimer Complexes. Theoretical Topological Analysis of Electron Density Function

Borbulevych, O.Y.; Antipin, M. Yu.; Шишкин, Олег В.

doi:10.1107/s0108767300024168

Cited by 2 publications

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“…This fact may indicate that contribution of the II − Q form to electronic structure of 3 in the crystal is predominant, contrary to the compound 2 . It was shown, however, that charge densities within the 5,7-dinitroquinolinide fragment are very close for the single MC 2 and MC 3 . Anions in the crystal phase 23 of 3 are surrounded by cations in the same manner as in the crystal of 2 .…”

Section: Resultsmentioning

confidence: 96%

X-ray Diffraction and Ab Initio Quantum-Chemical Study of the Charge Density in the Crystals of Meisenheimer ComplexesDerivatives of 2,4,6-Trinitrobenzene and 5,7-Dinitroquinoline

2002

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The experimental charge density in the crystals of two Meisenheimer complexes (MC), hydrate of potassium 2‘,4‘,6‘-trinitro-3‘,5‘-dihydrospiro(1,3-dioxolane-2,8‘-cyclohexadienide) 1 and potassium 5‘,7‘-dinitro-5‘,8‘-dihydrospiro(1,3-dioxolane-2,8‘-quinolinide) 2 has been studied using low-temperature, high-resolution X-ray diffraction data. A theoretical study of this charge density obtained from HF/6-311++G** and B3LYP/6-311++G** calculations has been carried out as well for comparison. It was shown that potassium cations coordinated with σ-complex in these crystals considerably affect the charge density distribution. Each anionic σ-complex in both structures is surrounded by five cations, and the specific influence of the cation in each position on the charge density characteristics has been revealed.

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Section: Resultsmentioning

confidence: 96%