High-level ab initio molecular orbital calculations of imine formation

Journal of Physical Chemistry A

Volumn 102, Issue 25, 1998, Pages 4930-4938

  Hall, Nathan E ^a,b   Smith, Brian J ^a  

^a CSIRO   (Australia)

^b UNIVERSITY OF MELBOURNE   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000482912     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9810825     Document Type: Article

References (49)

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37. Calculated as the difference in aqueous free energies of carbinolamine 3, and methylamine (-95.689 76 hartrees) and formaldehyde (-114.364 03 hartrees).
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39. -, -75.707 17 hartrees.
40. Calculated as the difference in aqueous free energies of carbinolamine 3, and the iminium ion (-134.151 75 hartrees) and hydroxide ion (-75.902 64 hartrees).
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42. a.
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