Abstract
Calculations of spatial and electronic structures of salicylic alcohols and their acetates using quantum chemistry PM3 method were performed in approach of "isolated molecules" and in aqueous solutions. Calculations show that in approach of "isolated molecules" the most stable conformation is nonplanar as result of an internal hydrogen bond. On the other hand, into aqueous solutions salicylic alcohols exist mainly in form of an antiplanar conformations stabilized by internal hydrogen bonds. We have shown that reactivity of salicylic alcohols in the acylation reactions is controlled with latter conformations.
| Original language | English |
|---|---|
| Title of host publication | Proceedings - KORUS 2000: 4th Korea-Russia International Symposium on Science and Technology |
| Publisher | Institute of Electrical and Electronics Engineers Inc. |
| Pages | 227-230 |
| Number of pages | 4 |
| Volume | 1 |
| ISBN (Print) | 0780364864, 9780780364868 |
| DOIs | |
| Publication status | Published - 2000 |
| Event | 4th Korea-Russia International Symposium on Science and Technology, KORUS 2000 - Ulsan, Korea, Republic of Duration: 27 Jun 2000 → 1 Jul 2000 |
Other
| Other | 4th Korea-Russia International Symposium on Science and Technology, KORUS 2000 |
|---|---|
| Country | Korea, Republic of |
| City | Ulsan |
| Period | 27.6.00 → 1.7.00 |
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Keywords
- hydrogen bonds
- quantum chemistry
- salicylic alcohols
ASJC Scopus subject areas
- Clinical Biochemistry
- Computer Networks and Communications
- Biotechnology
- Civil and Structural Engineering
- Mechanics of Materials
- Electronic, Optical and Magnetic Materials
- Materials Chemistry
- Surfaces, Coatings and Films
Cite this
Experimental and theoretical study of reactivity and structure of salicylic alcohols. / Belyanin, M. L.; Kulmeneva, E. V.
Proceedings - KORUS 2000: 4th Korea-Russia International Symposium on Science and Technology. Vol. 1 Institute of Electrical and Electronics Engineers Inc., 2000. p. 227-230 865957.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Experimental and theoretical study of reactivity and structure of salicylic alcohols
AU - Belyanin, M. L.
AU - Kulmeneva, E. V.
PY - 2000
Y1 - 2000
N2 - Calculations of spatial and electronic structures of salicylic alcohols and their acetates using quantum chemistry PM3 method were performed in approach of "isolated molecules" and in aqueous solutions. Calculations show that in approach of "isolated molecules" the most stable conformation is nonplanar as result of an internal hydrogen bond. On the other hand, into aqueous solutions salicylic alcohols exist mainly in form of an antiplanar conformations stabilized by internal hydrogen bonds. We have shown that reactivity of salicylic alcohols in the acylation reactions is controlled with latter conformations.
AB - Calculations of spatial and electronic structures of salicylic alcohols and their acetates using quantum chemistry PM3 method were performed in approach of "isolated molecules" and in aqueous solutions. Calculations show that in approach of "isolated molecules" the most stable conformation is nonplanar as result of an internal hydrogen bond. On the other hand, into aqueous solutions salicylic alcohols exist mainly in form of an antiplanar conformations stabilized by internal hydrogen bonds. We have shown that reactivity of salicylic alcohols in the acylation reactions is controlled with latter conformations.
KW - hydrogen bonds
KW - quantum chemistry
KW - salicylic alcohols
UR - http://www.scopus.com/inward/record.url?scp=84954598255&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84954598255&partnerID=8YFLogxK
U2 - 10.1109/KORUS.2000.865957
DO - 10.1109/KORUS.2000.865957
M3 - Conference contribution
SN - 0780364864
SN - 9780780364868
VL - 1
SP - 227
EP - 230
BT - Proceedings - KORUS 2000: 4th Korea-Russia International Symposium on Science and Technology
PB - Institute of Electrical and Electronics Engineers Inc.
ER -