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molecule [20]. Let consider the main characteristic
frequencies for both compounds that are important for
compound identification. Among them there are the
NH-stretch for 5H-dibenz½b; fazepine and the central
CyC-stretch for both compounds. Apparently,
observed in the infrared spectrum of 5H-
dibenz½b; fazepine a strong band near 3366 cm21 is
assigned to n(NH) and coincides with registered in
Ref. [17]. It is well known, that the N–H stretch
absorption bands in 3400–3450 cm21 region are
characteristic for secondary amines and hydrogen
bonding in concentrated liquids shifts these absorp-
tions to lower frequencies by about 100 cm21. The
lowering experimental frequency in this region
observed for 5H-dibenz½b; fazepine could be
explained by the crystalline field effects. The next
important mode in considered molecules is the
n(CyC) vibration of the central azepine cycle.
Theoretical calculations predict this mode as the
most intensive line in the Raman spectra of
5H-dibenz½b; fazepine and in the experimental spec-
trum there is observed very intense line near
1628 cm21. In the Raman spectrum of 5H-diben-
zo½a; dcyclohepten-5-ol the line 1619 cm21 could be
assigned to this vibration, it is third among the
strongest Raman lines and it also corresponds to the
theoretical predictions.
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Authors are grateful to Prof. Frank Weinhold from
Wisconsin-Madison University for his kind assistance
in the NBO calculations. Support from the exchange
program between Waseda and Moscow State Univer-
sities is gratefully acknowledged. G.M.K. thanks the
RFBR grants No 01-03-32412a and 03-07-96842 (r-
2003yugra) for partial financial support. H.T
acknowledges the financial support from the Waseda
University Grant for Special Research Projects
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