Evaluation of the intramolecular hydrogen bond enthalpy by means of specialized quantum chemical methods
By means of the MNDO/H, I-MNDO, MNDO/HB andMNDO/Mmethods, the values of the enthalpy of intramolecular hydrogen bond (IHB) formation for series of substances have been computed. The applicability of these methods for a semi-quantitative estimation of the IHB enthalpy in compounds with a planar quasi...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2007-02-01
|
| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.shd.org.yu/JSCS/Vol72/No2/JSCS_V72_No02-08.pdf |
| Summary: | By means of the MNDO/H, I-MNDO, MNDO/HB andMNDO/Mmethods, the values of the enthalpy of intramolecular hydrogen bond (IHB) formation for series of substances have been computed. The applicability of these methods for a semi-quantitative estimation of the IHB enthalpy in compounds with a planar quasicycle has been shown. |
|---|---|
| ISSN: | 0352-5139 |