| Attributes | Values |
|---|
| rdf:type
| |
| Description
| - The so-called gauche rule preferring the less symmetrical sc conformations on sp3-sp3 bonds was revised by theoretical calculations of five sulfonyl derivatives: C6HSSO2OCH3, CH3SO2OC6H5, ClSO2OC6H5, C6H5SO2CH2Cl and C6HSSO2SO2C6H5. At the same time the limiting possibilities of common theoretical models were tested in predicting exact geometry and minute energy differences between rotamers. With a larger basis set, for instance at the level B3LYP/ 6-311 + G(3df,3pd)//B3LYP/6-311 + G(3df,3pd) or MP2/6-311 + G(2df,2pd)//MP2/ 6-311+ G(2df,2pd) different methods yielded concordant values of the dihedral angle T characterizing the conformation. However, the predicted values of energy were not in sufficient agreement to give reliable population of rotamers. Probably the best estimate of this population can be obtained by combining the calculated angle T with some experimental quantities, for instance with dipole moments. According to these results, the gauche rule is not a generally valid law. Preponderanc
- The so-called gauche rule preferring the less symmetrical sc conformations on sp3-sp3 bonds was revised by theoretical calculations of five sulfonyl derivatives: C6HSSO2OCH3, CH3SO2OC6H5, ClSO2OC6H5, C6H5SO2CH2Cl and C6HSSO2SO2C6H5. At the same time the limiting possibilities of common theoretical models were tested in predicting exact geometry and minute energy differences between rotamers. With a larger basis set, for instance at the level B3LYP/ 6-311 + G(3df,3pd)//B3LYP/6-311 + G(3df,3pd) or MP2/6-311 + G(2df,2pd)//MP2/ 6-311+ G(2df,2pd) different methods yielded concordant values of the dihedral angle T characterizing the conformation. However, the predicted values of energy were not in sufficient agreement to give reliable population of rotamers. Probably the best estimate of this population can be obtained by combining the calculated angle T with some experimental quantities, for instance with dipole moments. According to these results, the gauche rule is not a generally valid law. Preponderanc (en)
- The so-called gauche rule preferring the less symmetrical sc conformations on sp3-sp3 bonds was revised by theoretical calculations of five sulfonyl derivatives: C6HSSO2OCH3, CH3SO2OC6H5, ClSO2OC6H5, C6H5SO2CH2Cl and C6HSSO2SO2C6H5. At the same time the limiting possibilities of common theoretical models were tested in predicting exact geometry and minute energy differences between rotamers. With a larger basis set, for instance at the level B3LYP/ 6-311 + G(3df,3pd)//B3LYP/6-311 + G(3df,3pd) or MP2/6-311 + G(2df,2pd)//MP2/ 6-311+ G(2df,2pd) different methods yielded concordant values of the dihedral angle T characterizing the conformation. However, the predicted values of energy were not in sufficient agreement to give reliable population of rotamers. Probably the best estimate of this population can be obtained by combining the calculated angle T with some experimental quantities, for instance with dipole moments. According to these results, the gauche rule is not a generally valid law. Preponderanc (cs)
|
| Title
| - Regularities of the conformations on a single bond; sulfonic esters and sulfonyl derivatives
- Regularities of the conformations on a single bond; sulfonic esters and sulfonyl derivatives (en)
- Regularities of the conformations on a single bond; sulfonic esters and sulfonyl derivatives (cs)
|
| skos:prefLabel
| - Regularities of the conformations on a single bond; sulfonic esters and sulfonyl derivatives
- Regularities of the conformations on a single bond; sulfonic esters and sulfonyl derivatives (en)
- Regularities of the conformations on a single bond; sulfonic esters and sulfonyl derivatives (cs)
|
| skos:notation
| - RIV/60461373:22310/08:00020416!RIV09-MSM-22310___
|
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| |
| http://linked.open...iv/cisloPeriodika
| |
| http://linked.open...vai/riv/dodaniDat
| |
| http://linked.open...aciTvurceVysledku
| |
| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
| |
| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/60461373:22310/08:00020416
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - B3LYP; C6H5SO2OCH3; CH3SO2OC6H5; ClSO2OC6H5; C6H5SO2CH2Cl and C6H5SO2SO2C6H5; gauche rule (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
|
| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| |
| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Böhm, Stanislav
- Exner, Otto
|
| http://linked.open...ain/vavai/riv/wos
| |
| http://linked.open...n/vavai/riv/zamer
| |
| issn
| |
| number of pages
| |
| http://localhost/t...ganizacniJednotka
| |
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