- COMPOUND, POLYMERIZABLE COMPOSITION, RESIN, AND USE OF THE COMPOSITION AND THE RESIN
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Disclosed is a compound represented by the following general formula (1), wherein, in the formula, M1 represents Sb or Bi; X1 and X2 each independently represent a sulfur atom or an oxygen atom; R1 represents a divalent organic group; Y1 represents a monovalent inorganic or organic group; a represents a number of 1 or 2; b represents a number of 0 or an integer of not less than 1; c represents an integer of not less than 1 and not more than d; d represents a valence of M1; when d-c is not less than 2, a plurality of Y1s each independently represent a monovalent inorganic or organic group and may be bonded to each other to form an M1-containing ring; and e represents a number of 0 or an integer of not less than 1.
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Page/Page column 30
(2011/05/05)
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- Conformational Composition in the Gas Phase and in Solution, Structure and Intramolecular Hydrogen Bonding of Thiiranemethanethiol as Studied by Microwave and NMR Spectroscopy and Ab Initio Calculations
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The microwave spectrum of thiiranemethanethiol and one deuterated species (mercapto group) has been investigated in the gas phase in the 18.0-39.0 GHz spectral region at -15 deg C.Four conformers were assigned.Three of these possess a weak intramolecular hydrogen bond, while the fourth rotamer is not stabilized by this interaction.The most stable rotamer is denoted H bond outer 2.This conformer has an internal hydrogen bond formed between the mercapto group hydrogen atom and the pseudo-? electrons along the C-C edge of the thiirane ring.The next rotamer, H bond outer 1, is 0.9(3) kJ mol-1 less stable than H bond outer 2.The internal H bond is formed between the mercapto group hydrogen atom and the pseudo-? electrons of the C-S bond of the ring in H bond outer 1.The third conformer, H bond inner, which is 1.4(3) kJ mol-1 less stable than H bond outer 2, has a S-H...S hydrogen bond.The fourth rotamer assigned is denoted Conformer IV.It is 3.5(4) kJ mol-1 less stable than H bond outer 2 and has no hydrogen bond.Conformer IV is similar to H bond outer 2, with the exception that the H-S-C-C dihedral angle is approximately 180 deg, compared to 60 deg in H bond outer 2.The microwave work has been assisted by ab initio computations at the 6-31G* and MP2/6-31G* levels of theory.A detailed NMR analysis of the conformational composition of the title compound in dilute CDCl3 solution has been performed.The ratio of H bond outer 2:H bond outer 1:H bond inner was found to be 43:23:34.This is similar to the composition in the gas phase.
- Marstokk, K.-M.,Moellendal, Harald,Stenstroem, Yngve
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p. 711 - 719
(2007/10/02)
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