An ab initio and DFT conformational analysis of unsubstituted and omega-substituted ethyl-benzene (Ph-CH2-CH2-Z; Z = -H, -F, -NH3+, -CH3) /
A series of compounds of Ph-CH2-CH2-Z, with substituents Z = -H, -F, -NH3+-, and -CH3, were subjected to conformational analysis. Conformational potential energy surfaces were generated and their minima were geometrically optimized at three levels of theory. The relative stabilities of the minima co...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2002
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| Sorozat: | JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM
585 No. 1-3 |
| Tárgyszavak: | |
| doi: | 10.1016/S0166-1280(02)00043-X |
| mtmt: | 1132552 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/28634 |
| Tartalmi kivonat: | A series of compounds of Ph-CH2-CH2-Z, with substituents Z = -H, -F, -NH3+-, and -CH3, were subjected to conformational analysis. Conformational potential energy surfaces were generated and their minima were geometrically optimized at three levels of theory. The relative stabilities of the minima correlated with the electron withdrawing nature of the substituents (Z). (C) 2002 Elsevier Science B.V. All rights reserved. |
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| Terjedelem/Fizikai jellemzők: | 167-179 |
| ISSN: | 0166-1280 |