Low-temperature matrix isolation study of hydrogen-bonded, high-boiling organic compounds. I. Sampling device and the infrared spectra of pyrazole, imidazole, and dimethylphosphinic acid
01 May 1970-The Journal of Physical Chemistry (American Chemical Society)-Vol. 74, Iss: 10, pp 2133-2138
About: This article is published in The Journal of Physical Chemistry.The article was published on 1970-05-01. It has received 77 citations till now. The article focuses on the topics: Pyrazole & Matrix isolation.
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TL;DR: In this paper, high-resolution spectra of adenine isolated molecules and its deutero-and methyl derivatives, and of purine were obtained using low-temperature IR spectroscopy in inert gas matrices.
113 citations
TL;DR: In this article, a review of the developments in imidazole chemistry is presented, including the properties of the 1-acylimidazoles (imidazolides), which are extremely reactive in such nucleophilic reactions as hydrolysis and alcoholysis.
Abstract: Publisher Summary This chapter reviews the developments in imidazole chemistry and discusses condensed imidazoles (such as benzimidazole, purines, etc), and compounds containing reduced imidazole rings The methods for the syntheses of the imidazole ring system are also presented Physical properties of imidazole and its derivatives such as dipole moments; melting points, boiling points, and solubilities; acid and basic strength; crystal structure; UV spectra; IR and Raman spectra; NMR spectra; mass spectrometry; electron spin resonance; optical rotatory dispersion and polarography; chromatography; thermodynamic data; and quantum mechanical calculations are described In addition, the chemical properties such as structure; aromatic character and reactivity; electrophilic substitution reactions; nucleophilic attack; reactions involving radicals; reactions of substituents on ring carbon atoms; reactions of substituents on ring nitrogen atoms; and miscellaneous properties of imidazole and its derivatives are illustrated Most of the reactions and properties of 1-substituted imidazoles have been discussed Apart from the utilization of the readily removable benzyl substituent in synthetic procedures leading to 2-substituted imidazoles, perhaps the most exciting advances have stemmed from the reactions of the 1 -acylimidazoles (imidazolides), which are extremely reactive in such nucleophilic reactions as hydrolysis and alcoholysis
100 citations
TL;DR: In this paper, the hydrogen bond interaction between water and imidazole was investigated with the matrix-isolation FTIR spectroscopy coupled to ab initio calculations performed with the RHF and MP2 methods and the parametrized DFT method with the B3LYP hybrid functional.
Abstract: The hydrogen bond interaction between water and imidazole was investigated with the matrix-isolation FTIR spectroscopy coupled to ab initio calculations performed with the RHF and MP2 methods and the parametrized DFT method with the B3LYP hybrid functional. The 6-31G** and 6-31++G** basis sets were used in the calculations. Evaluation of the accuracy of the three methods and the two basis sets was made for noncomplexed imidazole. All three of the methods gave geometries for imidazole in good agreement with the experimental structure. Also, all three levels of theory with both basis sets gave similarly accurate vibrational frequency predictions for monomeric imidazole with a best mean deviation for the DFT/B3LYP/6-31++G** method. The assignment of the matrix spectra of the two isomeric H-bond complex species, NH···OH2 and N···HOH, was performed by comparison with the theoretically predicted IR frequencies and intensities and was further assisted by asymmetrical deuteration experiments. The MP2 and DFT meth...
88 citations
TL;DR: In this article, the B3LYP/6-311++G** method was used to study the energy, structures, vibrational spectra, and proton transfer in the imidazole−imidazolium complex.
Abstract: Energies, structures, vibrational spectra, and proton transfer in the imidazole−imidazolium complex have been studied by B3LYP/6-311++G** method. This complex is a strongly hydrogen-bonded system w...
69 citations
TL;DR: In this article, the infrared spectra of monomeric acetamide, urea and urea-d4 isolated in an argon matrix were studied and the structure of the group for the isolated urea molecule is very similar to that of acetamide and other amides.
64 citations