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• W2092189648 endingPage "2574" @default.
• W2092189648 startingPage "2563" @default.
• W2092189648 abstract "Equation-of-motion coupled cluster singles and doubles (EOM-CCSD) calculations have been performed to determine two-bond 17O–17O and 15N–15N spin–spin coupling constants (2h J O–O and 2h J N–N) for ten neutral structures which may exhibit intramolecular O–H–O or N–H–N hydrogen bonds. MP2 chemical shifts of hydrogen-bonded protons have also been evaluated. The molecules include malonaldehyde and its diaza counterpart, and the corresponding saturated analogues. The aim of this study is to investigate whether the magnetic properties of the two-bond spin–spin coupling constants and the chemical shifts of the hydrogen-bonded protons provide evidence for the existence of resonance-assisted hydrogen bonds (RAHBs). The two-bond coupling constant for the equilibrium structures is greater for the hydrogen-bonded unsaturated molecule than for the saturated molecule, a result of the shorter O–O distance and stronger hydrogen bond in the former. However, when the O–O or N–N distances are forced to be the same in corresponding saturated and unsaturated structures, the coupling constants are similar. There is a significant increase in coupling constants when the intramolecular hydrogen bond (IMHB) changes from asymmetric to symmetric, due to much shorter O–O or N–N distances. Symmetrization effects also significantly affect the value of the proton chemical shift. For hydrogen-bonded conformers the trends in chemical shifts and coupling constants are similar. A detailed analysis of the NMR properties of oxygen-containing systems leads to the conclusion that neither the coupling constants nor the proton chemical shifts provide any evidence for the existence of RAHBs. Furthermore, the strength of the O–H···O IMHBs, investigated through the use of appropriate homodesmotic reactions, indicates that the enhanced stability of the IMHB in the unsaturated compound is associated with the σ skeleton of the molecule that allows the oxygen atoms to be in closer proximity than in the saturated analogue." @default.
• W2092189648 created "2016-06-24" @default.
• W2092189648 creator A5014284136 @default.
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• W2092189648 creator A5050371831 @default.
• W2092189648 creator A5071111073 @default.
• W2092189648 date "2004-12-10" @default.
• W2092189648 modified "2023-09-27" @default.
• W2092189648 title "Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?" @default.
• W2092189648 cites W1672315253 @default.
• W2092189648 cites W1909991221 @default.
• W2092189648 cites W1963762134 @default.
• W2092189648 cites W1964916152 @default.
• W2092189648 cites W1966231448 @default.
• W2092189648 cites W1967066390 @default.
• W2092189648 cites W1967712405 @default.
• W2092189648 cites W1968943197 @default.
• W2092189648 cites W1969473382 @default.
• W2092189648 cites W1972117073 @default.
• W2092189648 cites W1972681950 @default.
• W2092189648 cites W1973260846 @default.
• W2092189648 cites W1973642790 @default.
• W2092189648 cites W1974793484 @default.
• W2092189648 cites W1976701936 @default.
• W2092189648 cites W1978869002 @default.
• W2092189648 cites W1979363361 @default.
• W2092189648 cites W1979817250 @default.
• W2092189648 cites W1979857132 @default.
• W2092189648 cites W1982155297 @default.
• W2092189648 cites W1982632899 @default.
• W2092189648 cites W1987102154 @default.
• W2092189648 cites W1988975994 @default.
• W2092189648 cites W1990406490 @default.
• W2092189648 cites W1992906396 @default.
• W2092189648 cites W2000169678 @default.
• W2092189648 cites W2001515022 @default.
• W2092189648 cites W2002340232 @default.
• W2092189648 cites W2004196630 @default.
• W2092189648 cites W2006588416 @default.
• W2092189648 cites W2008647291 @default.
• W2092189648 cites W2009938189 @default.
• W2092189648 cites W2010375884 @default.
• W2092189648 cites W2011912272 @default.
• W2092189648 cites W2012887876 @default.
• W2092189648 cites W2013223874 @default.
• W2092189648 cites W2015529655 @default.
• W2092189648 cites W2019127970 @default.
• W2092189648 cites W2024350968 @default.
• W2092189648 cites W2027552231 @default.
• W2092189648 cites W2028452424 @default.
• W2092189648 cites W2028461455 @default.
• W2092189648 cites W2028741591 @default.
• W2092189648 cites W2029954080 @default.
• W2092189648 cites W2030092313 @default.
• W2092189648 cites W2030165061 @default.
• W2092189648 cites W2034427853 @default.
• W2092189648 cites W2036149337 @default.
• W2092189648 cites W2038767330 @default.
• W2092189648 cites W2039475282 @default.
• W2092189648 cites W2040140022 @default.
• W2092189648 cites W2041036799 @default.
• W2092189648 cites W2041730468 @default.
• W2092189648 cites W2046412723 @default.
• W2092189648 cites W2053182551 @default.
• W2092189648 cites W2055175225 @default.
• W2092189648 cites W2056509700 @default.
• W2092189648 cites W2058992158 @default.
• W2092189648 cites W2061821462 @default.
• W2092189648 cites W2062292360 @default.
• W2092189648 cites W2062606596 @default.
• W2092189648 cites W2064149445 @default.
• W2092189648 cites W2064732763 @default.
• W2092189648 cites W2065390378 @default.
• W2092189648 cites W2066418347 @default.
• W2092189648 cites W2067762677 @default.
• W2092189648 cites W2069006374 @default.
• W2092189648 cites W2069667787 @default.
• W2092189648 cites W2070217239 @default.
• W2092189648 cites W2073236243 @default.
• W2092189648 cites W2074548323 @default.
• W2092189648 cites W2077798503 @default.
• W2092189648 cites W2078146328 @default.
• W2092189648 cites W2079513134 @default.
• W2092189648 cites W2080618037 @default.
• W2092189648 cites W2082015186 @default.
• W2092189648 cites W2082242238 @default.
• W2092189648 cites W2085493017 @default.
• W2092189648 cites W2089987159 @default.
• W2092189648 cites W2091628905 @default.
• W2092189648 cites W2094485212 @default.
• W2092189648 cites W2094642658 @default.
• W2092189648 cites W2096608136 @default.
• W2092189648 cites W2104228073 @default.
• W2092189648 cites W2117429323 @default.
• W2092189648 cites W2138227883 @default.
• W2092189648 cites W2146448875 @default.
• W2092189648 cites W2146781477 @default.

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