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Theoretical study on the π hydrogen-bonded complex between HArF and ethylene

✍ Scribed by Qingzhong Li; Zhenbo Liu; Wenzuo Li; Jianbo Cheng; Baoan Gong; Jiazhong Sun

Book ID
108285911
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
173 KB
Volume
897
Category
Article
ISSN
0166-1280

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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 tran