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Ab initio study of the structures and vibrational spectra of the Hueckel 4n heterocycles azirine, oxirene and thiirene

https://doi.org/10.1021/ja00341a017
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Oxirene and Thiirene: Molecular Aggregation and Interaction with Water
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Rational Design and Synthesis of Unsaturated Se‐Containing Osmacycles with σ‐Aromaticity
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ChemInform Abstract: AB INITIO STUDY OF THE STRUCTURES AND VIBRATIONAL SPECTRA OF THE HUECKEL 4N HETEROCYCLES AZIRINE, OXIRENE AND THIIRENE
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ChemInform Abstract: Infrared Spectroscopy of Highly Reactive Organic Species: The Identification of Unstable Molecules and Reactive Intermediates Using ab initio Calculated Infrared Spectra
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endo/exo Preferences for Double Bonds in Three‐Membered Rings Including Phosphorus Compounds
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Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra
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The potential energy surface for the [C2H2O]+˙ system: The ketene radical cation [CH2CO]+˙ and its isomers
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Origin of high efficiency and specificity of biochemical reactions
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Quantum-chemical study of the force constants of CH bonds in molecules with three-membered rings
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Thermodynamic stability and reactivity of the antiaromatic heterocycle 1H-azirine
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Minimal basis set MINI-1 ? powerful tool for calculating of molecular interactions. I. Neutral complexes
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Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene
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Isomer structures of thioketene and its cyclic oligomers. Ab initio calculations
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The lowest bound states of triplet (BH2)+
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Theoretical ab initio calculation of the indirect nuclear spin-spin coupling constants of monohetero cyclopropanes and cyclopropenes via the equations-of-motion method
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Ideal gas thermodynamic properties of oxygen heterocyclic compounds Part 1. Three-membered, four-membered and five-membered rings
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Polarization effects in small rings containing sulfur. A theoretical study of the structure of thiete
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Green's function ab initio study of the outer valence ionization energies of monoheterocyclopropenes
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Ab initio SCF study of the vibrational spectra of nickel carbonyls Ni(CO)n, n = 1–4
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Ab initio quantum chemical study of the SN2 reaction, CH3F+H− → CH4+F−, in the gas phase
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Electronic structures of polyyne derivatives with sulfur addition: design of new conducting polymers
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Aziridines and Azirines: Monocyclic
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Oxiranes and Oxirenes: Monocyclic
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Thiiranes and Thiirenes: Monocyclic
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Volume 1 References
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Acremolin, a stable natural product with an antiaromatic 1H-azirine moiety? A structural reorientation
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Stable but chimeric antiaromatic 1H-azirines? A threefold reinvestigation
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DFT study of tautomerism in azirine and related systems
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The Concept of Aromaticity in Heterocyclic Chemistry
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Infrared spectroscopy of highly reactive organic species: The identification of unstable molecules and reactive intermediates using Ab initio calculated infrared spectra
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Direct Observation of a Photoinduced Wolff Rearrangement in PMMA Using Ultrafast Infrared Spectroscopy
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Electronic Structure of Thiirene and Silacyclopropene Substituted with Electropositive Groups
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Experimental observation of stable cyanodiazonium ions, NC–N 2 +
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Geometrical and electronic features of the benzene ring in benzocycloalkenes and related compounds
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The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane-h4 and -d4 and c i s- and t r a n s-1,2-dideuteriothiirane: A b i n i t i o theoretical IR spectra of thiirane, thiirene, and isotopically substituted derivatives
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Gas phase detection and rotational spectroscopy of ethynethiol, HCCSH
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Nonempirical parameter estimate for the statistical adiabatic theory of unimolecular fragmentation
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Gas-phase detection of oxirene
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