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Volumn 61, Issue 22, 1996, Pages 7904-7910

A density functional study of substituent effects on the O-H and O-CH3 bond dissociation energies in phenol and anisole

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EID: 0000134806     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo960069i     Document Type: Article
Times cited : (152)

References (82)
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    • The DND basis set derives from the addition of a set of d orbitals atoms other than hydrogen. It is equivalent to the 6-31G* basis set
    • The DND basis set derives from the addition of a set of d orbitals atoms other than hydrogen. It is equivalent to the 6-31G* basis set.
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    • For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
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    • For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
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    • For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
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    • For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
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    • For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
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    • note
    • 2Me conformation. For example, the conformation with S-Me eclipsed coplanar with the benzene ring results in a spin delocalization of 0.04 units.
  • 81
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    • 2Me substituent is excluded in Figure 2c
    • 2Me substituent is excluded in Figure 2c.


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