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 :
| Szerzők: | |
|---|---|
| Dokumentumtípus: | Cikk |
| Megjelent: |
2002
|
| 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 |
| LEADER | 01536nab a2200277 i 4500 | ||
|---|---|---|---|
| 001 | publ28634 | ||
| 005 | 20231109082835.0 | ||
| 008 | 231109s2002 hu o 0|| Angol d | ||
| 022 | |a 0166-1280 | ||
| 024 | 7 | |a 10.1016/S0166-1280(02)00043-X |2 doi | |
| 024 | 7 | |a 1132552 |2 mtmt | |
| 040 | |a SZTE Publicatio Repozitórium |b hun | ||
| 041 | |a Angol | ||
| 100 | 1 | |a Gasparro Donna M. | |
| 245 | 1 | 3 | |a An ab initio and DFT conformational analysis of unsubstituted and omega-substituted ethyl-benzene |h [elektronikus dokumentum] : |b (Ph-CH2-CH2-Z; Z = -H, -F, -NH3+, -CH3) / |c Gasparro Donna M. |
| 260 | |c 2002 | ||
| 300 | |a 167-179 | ||
| 490 | 0 | |a JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM |v 585 No. 1-3 | |
| 520 | 3 | |a 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. | |
| 650 | 4 | |a Farmakológia és gyógyszerészet | |
| 700 | 0 | 1 | |a Almeida David R.P. |e aut |
| 700 | 0 | 1 | |a Dobo Stefanie M. |e aut |
| 700 | 0 | 1 | |a Torday László |e aut |
| 700 | 0 | 1 | |a Varró András |e aut |
| 700 | 0 | 1 | |a Papp Gyula |e aut |
| 856 | 4 | 0 | |u http://publicatio.bibl.u-szeged.hu/28634/1/AnabinitioandDFTconformationalanalysisofunsubstitutedand-substitutedethyl-benzene1-s2.0-S016612800200043X-main.pdf |z Dokumentum-elérés |