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
Theoretical study of hydrogen-bonded formaldehyde complexes
β Scribed by Yordanka Dimitrova; Sigrid D. Peyerimhoff
- Book ID
- 105198048
- Publisher
- Springer
- Year
- 1994
- Tongue
- English
- Weight
- 664 KB
- Volume
- 32
- Category
- Article
- ISSN
- 1434-6060
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Ab initio SCF and MP2 calculations have been performed on the structural and energetic properties of HsO-2C0. Three possible energy minima were found, all forming almost linear hydrogen bonds. The most stable species was observed when both carbon monoxide monomers were attached to water via the carb
Ab initio and DFT calculations performed on the title systems revealed two types of structures for both DMDS-HNO 3 and DMDO-HNO 3 complexes. In both structures two hydrogen bonds are formed between the OH group interacting with one of sulfur (or oxygen) atoms and methyl CH group being a proton donor