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AM1 treatment of phenolsulfonephthalein
Date
2000-01-01
Author
Türker, Burhan Lemi
Metadata
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Different forms of phenolsulfonephthalein (phenol red) were subjected to semiempirical molecular orbital treatment at the level of AM1-RHF type calculations. All the forms considered were found to be stable and exogenic. However. most of the molecular orbital characteristics of these structures are highly different from each other.
Subject Keywords
Phenol red
,
Estrogenic activity
,
Bromphenol blue
,
Liver surface
,
Model-drugs
,
Absorption
,
Culture
,
Cells
,
Rats
URI
https://hdl.handle.net/11511/62290
Journal
ACH-MODELS IN CHEMISTRY
Collections
Department of Chemistry, Article
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Semi-empirical molecular orbital treatment of monogermacyclacenes of two different types has been performed at the level of AM1 type calculations. The effect of germanium substitution is found to be moderately destabilizing but it becomes less pronounced in larger systems. The heats of Formation values of these classes of structures are endothermic and exhibit cryptoannulenic effect. Also some physicochemical properties of monogermacyclacenes have been estimated.
AM1 treatment of Huckel type cyclacenes
Türker, Burhan Lemi (1997-05-30)
Semiempirical molecular orbital calculations at the level of AM1 type were carried out on Huckel type cyclacenes having arenoid rings (R) of 2-10. It has been found that the cryptoannulenic effect highly influences the molecular orbital characteristics of these systems. (C) 1997 Elsevier Science B.V.
AM1 treatment of monosilacyclacenes
Türker, Burhan Lemi (Informa UK Limited, 1997-01-01)
Semi-empirical molecular orbital calculations at the level of AM1 type have been performed on Huckel type monosilacyclacenes having arenoid rings (R) of 2-7. Silicon atom at the peri and fusion points of arenoid rings were separately considered for each case of R.
AM1 treatment of phenylboronic acid esters of glycerol
Türker, Burhan Lemi (Elsevier BV, 2004-05-14)
Phenylboronic acid esters of glycerol, which involve 1,2- and 1,3-sites of glycerol for esterification followed by complex formation with the remaining -OH group of glycerol have been considered for AM1(RHF) type semiempirical quantum chemical calculations, in vacuum as well as in aqueous medium. All the species were found to be stable and exothermic. The stability order among the various species considered was established. 1,2-type ester in vacuum or aqueous medium was found to be more stable than the resp...
AM1 and PM3 treatment of Huckel type cyclacenes
Türker, Burhan Lemi; Celebi, N (2000-06-01)
Semi-empirical molecular orbital treatment at the level of AM1 and PM3 has been performed on the Huckel type cyclacenes. The effect of peripheral circuits on the stabilities and the interfrontier energy gaps of cyclacenes has been investigated.
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B. L. Türker, “AM1 treatment of phenolsulfonephthalein,”
ACH-MODELS IN CHEMISTRY
, pp. 643–652, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62290.