DFT exploration of [3 + 2] cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate
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چکیده
منابع مشابه
3-Ethyl-4-methyl-1H-pyrazol-2-ium-5-olate
The title compound, C(6)H(10)N(2)O, is a zwitterionic pyrazole derivative. The crystal packing is predominantly governed by a three-center iminium-amine N(+)-H⋯O(-)⋯H-N inter-action, leading to an undulating sheet-like structure lying parallel to (100).
متن کاملBenzene-1,3,5-tricarboxylic acid–pyridinium-2-olate (1/3)
The asymmetric unit of the title compound, C9H6O6·3C5H5NO, contains one benzene-1,3,5-tri-carb-oxy-lic acid mol-ecule (BTA) and three pyridin-2-ol mol-ecules each present in the zwitterion form. In the crystal, these entities are linked through O-H⋯O(-) and N(+)-H⋯O(-) hydrogen bonds, forming sheets parallel to (10-1). These layers contain macrocyclic rings of composition [BTA]2[pyol]6 and with...
متن کامل1-Methyl-3-(4-chlorobenzoyl)imidazo[1,2-a]pyridin-1-ium-2-olate
In the mol-ecule of the title compound, C(15)H(11)ClN(2)O(2), the nine-membered heterobicycle is approximately planar [largest deviation from least-squares plane = 0.012 (2) Å] and forms a dihedral angle of 51.14 (8)° with the plane of the 4-chloro-phenyl group. There is a non-classical intra-molecular hydrogen bond between the pyridine α-H atom and the O atom of the benzoyl group. The crystal ...
متن کامل4-{[(1,3-Benzothiazolium-2-yl)hydrazono](phenyl)methyl}-3-methyl-1-phenyl-1H-pyrazol-5-olate monohydrate
The title compound, C(24)H(19)N(5)OS·H(2)O, was synthesized by the reaction of 4-benzoyl-3-methyl-1-phenyl-pyrazol-5-one and 2-hydrazino-1,3-benzothia-zole. Proton transfer leads to the formation of a zwitterionic structure and the mol-ecule exists in the enolate form. The pyrazolone ring makes dihedral angles of 35.4 (3), 69.7 (3) and 40.1 (3)° with the 1-phenyl, indirectly bound phenyl and be...
متن کاملUltrasonic Synthesis, Molecular Structure and Mechanistic Study of 1,3-Dipolar Cycloaddition Reaction of 1-Alkynylpyridinium-3-olate and Acetylene Derivatives.
Regioselectively, ethyl propiolate reacted with 1-(propergyl)-pyridinium-3-olate to give two regioisomers; ethyl 4-oxo-8-(prop-2-ynyl)-8-aza-bicyclo(3.2.1)octa-2,6-diene-6-carboxylate 4, ethyl 2-oxo-8-(prop-2-ynyl)-8-aza-bicyclo(3.2.1)octa-3,6-diene-6-carboxylate 5 as well as ethyl 2,6-dihydro-6-(prop-2-ynyl)furo(2,3-c)pyridine-3-carboxylate 6. The obtained compounds were identified by their sp...
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ژورنال
عنوان ژورنال: RSC Advances
سال: 2018
ISSN: 2046-2069
DOI: 10.1039/c8ra04703k