Conformational analysis of bicyclic phosphate derivatives by computational methods
Trimethylolpropane phosphate is an ethyl bicyclophosphate produced during the partial pyrolysis of certain synthetic, ester-based turbine lubricants supplemented with phosphatebased lubricity additives, being considered as having high toxicity. In this paper its structure was simulated by molecular...
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| Dokumentumtípus: | Könyv része |
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SZAB
Szeged
2012
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| Sorozat: | Proceedings of the International Symposium on Analytical and Environmental Problems
17 |
| Kulcsszavak: | Analitikai kémia |
| Tárgyszavak: | |
| Online Access: | http://acta.bibl.u-szeged.hu/76400 |
| Tartalmi kivonat: | Trimethylolpropane phosphate is an ethyl bicyclophosphate produced during the partial pyrolysis of certain synthetic, ester-based turbine lubricants supplemented with phosphatebased lubricity additives, being considered as having high toxicity. In this paper its structure was simulated by molecular mechanics methods using the OPLS, AMBER and MMFF94s force fields by the AMI semiempirical approach and the Hartree-Fock Self-Consistend Field (RHF) method and results were compared with X-ray structure. Generally the generated structures obtained by these methods reproduced with accuracy the experimental data. The structure obtained by the RFIF approach was closer to experimental data. |
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| Terjedelem/Fizikai jellemzők: | 104-107 |
| ISBN: | 978-963-315-066-5 |