The recent NMDO/M modification and parameterization of the MNDO molecular orbital method has been used to analyze intermolecular hydrogen bonding between amino acids and water, and intramolecular hydrogen bonding in monosaccharides. The results have been compared to AM1 calculations on the same syst
Intramolecular hydrogen bonding: A semiempirical correlation with simple molecular orbital theory
β Scribed by R. Grinter
- Publisher
- Elsevier Science
- Year
- 1965
- Tongue
- English
- Weight
- 487 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn
In this article we present an extension of our modified MMZ(80) force field MMBMOD in which a potential function for hydrogen bonding in alcohols and ethers is included. The results of applying MM2(85), MM2(87), and MMBMOD on ethylene glycol, 2-methoxyethanol and 1,3-propanediol are reported and com
## Abstract In the forerunner of this article, we described a MNDO modification designed for studies of compounds with intramolecular Oο£ΏHβ¦οΈO hydrogen bonds. Here, we report the further verification of the modification by means of its application to 14 compounds not considered in its development. Co
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
Binding energy shiffts spanning a range of 9 eV for carbon 1s electrons in twenty different environments have been correlated wivith the properly calculated average potential at the carbon nucleus due to the ocher nuclei (with nuclear charges appropriately reduced by their core electro\_m) and the v