Theoretical studies of vibrational frequency shifts upon hydrogen bonding. The carbonyl stretching mode in complexes of formaldehyde
- 1 January 1988
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 84 (7) , 893-898
- https://doi.org/10.1039/f29888400893
Abstract
The shifts in the vibrational frequencies of formaldehyde and water upon formation of the hydrogen-bonded complex have been calculated using ab initio molecular orbital wavefunctions and STO-3G, 3-21G, 6-31G and 6-31G** basis sets, and are compared with experimental values. The shifts in the formaldehyde frequencies are given best in the STO-3G basis, whilst the 6-31G** basis is needed to predict the changes in the water frequencies accurately. For a series of complexes involving formaldehyde studied at the STO-3G level, a linear relationship is found between the calculated hydrogen bond strength and the shift in the carbonyl stretching frequency.This publication has 1 reference indexed in Scilit:
- Hydrogen bonding. Part 1.—Equilibrium constants and enthalpies of complexation for monomeric carboxylic acids with N-methylpyrrolidinone in 1,1,1-trichloroethaneJournal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 1986