13 Overview of Application of NIR Spectroscopy to Physical …
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Fig. 13.7 Slopes of solvent
shifts of phenol,
2,6–difluorophenol,
2,6–dichlorophenol and
2,6–dibromophenol in
n–hexane, CCl 4 , CHCl 3 , and
CH 2 Cl 2 . a Observed and
b calculated B3LYP/6–311
++G(3df,3pd) level.
c Calculated at
B3LYP/cc–pVTZ level.
Reprinted with permission
from Ref. [2]. Copyright
(2011) American Chemical
Society
309
Fig. 13.7 Slopes of solvent
shifts of phenol,
2,6–difluorophenol,
2,6–dichlorophenol and
2,6–dibromophenol in
n–hexane, CCl 4 , CHCl 3 , and
CH 2 Cl 2 . a Observed and
b calculated B3LYP/6–311
++G(3df,3pd) level.
c Calculated at
B3LYP/cc–pVTZ level.
Reprinted with permission
from Ref. [2]. Copyright
(2011) American Chemical
Society