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S N 2-like Reaction in Hydrogen-Bonded Complexes: A Theoretical Study

✍ Scribed by Wang, Weizhou; Zhang, Yu; Huang, Kaixun

Book ID
126318147
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
129 KB
Volume
109
Category
Article
ISSN
1089-5639

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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