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CNDO/2 Calculations of the hydrogen bond of the system phenol-methanol. Open and cyclic dimers

✍ Scribed by M. Remko

Publisher
Elsevier Science
Year
1977
Weight
173 KB
Volume
11
Category
Article
ISSN
0378-4487

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✦ Synopsis

The intermolecular hydrogen bond of open and cyclic dimers of the system phenol-methanol was investigated by means of the semi-empirical CNDOf2 method.

These calculations suggest that the most stable dimer is open dimer I with phenol acting as a proton donor giving a hydrogen bond -1 energy of 37.6 kJ mol . The cyclic dimer with a H bond of 8.8 kJ mol -1 is the least stable dimer.

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A CNDC calculation is performed on formaldehyde and formaldehyde-water in the ground state and in the lowest excited state. The Ii bonds in the ground state and in the excited state are very similar although the latter is a little weaker. This difference corresponds to the blue shift th the n -7;-