Conformational analysis of bicyclic phosphate derivatives by computational methods

Funar-Timofei Simona and Ilia Gheorghe and Ionescu Daniela: Conformational analysis of bicyclic phosphate derivatives by computational methods.

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Abstract

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.

Item Type:	Conference or Workshop Item
Journal or Publication Title:	Proceedings of the International Symposium on Analytical and Environmental Problems
Date:	2012
Volume:	17
ISBN:	978-963-315-066-5
Page Range:	pp. 104-107
Language:	English
Publisher:	SZAB
Place of Publication:	Szeged
Event Title:	International Symposium on Analytical and Environmental Problems (17.) (2011) (Szeged)
Event Type:	Conference
Event Location:	Szeged
Event Dates:	2011. szeptember 19.
Related URLs:	http://acta.bibl.u-szeged.hu/76381/
Uncontrolled Keywords:	Analitikai kémia
Additional Information:	Bibliogr.: 107. p. ; összefoglalás angol nyelven
Subjects:	01. Natural sciences 01. Natural sciences > 01.04. Chemical sciences
Date Deposited:	2022. Aug. 09. 11:58
Last Modified:	2022. Aug. 22. 10:23
URI:	http://acta.bibl.u-szeged.hu/id/eprint/76400

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