| Attributes | Values |
|---|
| rdf:type
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| Description
| - Energies of hydrocarbon monoderivatives CH(3)X, C(2)H(5)X, n-C(4)H(9)X, and n-C(5)H(11)X with 16 different substituents X were calculated at the levels B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). The results were used to test the validity of the additive rule that has served commonly for estimating the enthalpies of formation Delta(f)H(T). The exact additivity corresponds to zero reaction energy DeltaE of the isodesmic reaction, in which the substituent X is transferred from one alkyl group R to another. Additivity is approximately fulfilled for butyl and pentyl derivatives with the differences less than 0.3 kJ mol(-1) (except charged groups X). Methyl derivatives deviated from the additive rule up to 22 kJ mol(-1) for dipolar groups X and 45 kJ mol(-1) for charged group, in agreement with the available experiments and with the anticipation of all suggested empirical schemes. In addition, smaller deviations of ethyl derivatives (3 or 20 kJ mol(-1), respectively) were observed here fo
- Energies of hydrocarbon monoderivatives CH(3)X, C(2)H(5)X, n-C(4)H(9)X, and n-C(5)H(11)X with 16 different substituents X were calculated at the levels B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). The results were used to test the validity of the additive rule that has served commonly for estimating the enthalpies of formation Delta(f)H(T). The exact additivity corresponds to zero reaction energy DeltaE of the isodesmic reaction, in which the substituent X is transferred from one alkyl group R to another. Additivity is approximately fulfilled for butyl and pentyl derivatives with the differences less than 0.3 kJ mol(-1) (except charged groups X). Methyl derivatives deviated from the additive rule up to 22 kJ mol(-1) for dipolar groups X and 45 kJ mol(-1) for charged group, in agreement with the available experiments and with the anticipation of all suggested empirical schemes. In addition, smaller deviations of ethyl derivatives (3 or 20 kJ mol(-1), respectively) were observed here fo (en)
- Energies of hydrocarbon monoderivatives CH(3)X, C(2)H(5)X, n-C(4)H(9)X, and n-C(5)H(11)X with 16 different substituents X were calculated at the levels B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). The results were used to test the validity of the additive rule that has served commonly for estimating the enthalpies of formation Delta(f)H(T). The exact additivity corresponds to zero reaction energy DeltaE of the isodesmic reaction, in which the substituent X is transferred from one alkyl group R to another. Additivity is approximately fulfilled for butyl and pentyl derivatives with the differences less than 0.3 kJ mol(-1) (except charged groups X). Methyl derivatives deviated from the additive rule up to 22 kJ mol(-1) for dipolar groups X and 45 kJ mol(-1) for charged group, in agreement with the available experiments and with the anticipation of all suggested empirical schemes. In addition, smaller deviations of ethyl derivatives (3 or 20 kJ mol(-1), respectively) were observed here fo (cs)
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| Title
| - Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group
- Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group (en)
- Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group (cs)
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| skos:prefLabel
| - Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group
- Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group (en)
- Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group (cs)
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| skos:notation
| - RIV/60461373:22310/04:00011416!RIV/2005/MSM/223105/N
|
| http://linked.open.../vavai/riv/strany
| |
| 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/60461373:22310/04:00011416
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - Enthalpies of formation;monoderivatives of hydrocarbons;B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p) (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
|
| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| - Journal of Combinatorial Chemistry
|
| 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, O.
|
| http://linked.open...n/vavai/riv/zamer
| |
| issn
| |
| number of pages
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| http://localhost/t...ganizacniJednotka
| |
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