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Theoretical study of the n→π* transitions in hydrogen-bonded formaldehyde complexes

✍ Scribed by Yordanka Dimitrova; Sigrid D. Peyerimhoff

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
469 KB
Volume
227
Category
Article
ISSN
0009-2614

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✦ Synopsis

MRD-CI calculations have been carried out for hydrogen-bonded complexes involving formaldehyde and a series of proton donors of varying strengths: N&OH, NH=CHOH, CHr=CHOH and HsO. The energies for the singlet and triplet n-+x* states of the various complexes are calculated and the shift in the transition energy due to hydrogen bonding is evaluated. The shift leads to higher transition energies; its magnitude is found to be inversely proportional to the strength of the hydrogen bond. The influence of a second proton-donor molecule on the transition energy is investigated.

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