High-Level ab Initio Calculations on the Intramolecular Hydrogen Bond in Thiomalonaldehyde
- 1 December 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 101 (50) , 9710-9719
- https://doi.org/10.1021/jp970735z
Abstract
No abstract availableKeywords
This publication has 22 references indexed in Scilit:
- Comparison of Density Functional and MP2 Calculations on the Water Monomer and DimerThe Journal of Physical Chemistry, 1994
- Mechanisms of nucleophilic addition to activated double bonds: 1,2- and 1,4-Michael addition of ammoniaJournal of the American Chemical Society, 1993
- Quantum-chemical studies of hydrogen bonding involving thioxoketones, thienols, thioformaldehyde and hydrogen sulfide with specific reference to the strength of intramolecular hydrogen bondsJournal of the Chemical Society, Faraday Transactions, 1992
- Hydrogen bonding and tautomerism in 3-substituted β-thioxoketones: an ab initio molecular orbital studyJournal of the Chemical Society, Faraday Transactions, 1991
- Theoretical and matrix-isolation experimental study on 2(1H)-pyridinethione/2-pyridinethiolThe Journal of Physical Chemistry, 1990
- AM1 study of tautomerism and intramolecular hydrogen bonding in thiomalondialdehyde and thioacetylacetoneJournal of the Chemical Society, Faraday Transactions, 1990
- Tautomerism and intramolecular hydrogen bonding in β-thioxoketones. An ab initio molecular orbital study on monothiomalondialdehydeJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1989
- Theoretical studies of van der Waals molecules and intermolecular forcesChemical Reviews, 1988
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- The malonaldehyde equilibrium geometry: A major structural shift due to the effects of electron correlationThe Journal of Chemical Physics, 1985