Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

Search Results (1)

Search Parameters:
Keywords = Nitrososulfamides

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
11 pages, 202 KB  
Article
Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity
by Khatmi Djameleddine, Seridi Soumeya and Madi Fatiha
Molecules 2004, 9(10), 883-893; https://doi.org/10.3390/91000883 - 30 Sep 2004
Cited by 3 | Viewed by 8641
Abstract
The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the crystal structure data of N-nitroso-N-(2-chloroethyl)-N’-sulfamoyl- proline. Using MM+, AM1 and [...] Read more.
The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the crystal structure data of N-nitroso-N-(2-chloroethyl)-N’-sulfamoyl- proline. Using MM+, AM1 and PM3 the anti conformation was predicted to be more stable than the syn conformation in each of these compounds. With these methods we found that the relative energy of the transition state (TS) was considerably higher, but with the ab initio method using RHF with minimal basic function STO-3G we found that the syn conformation is predicted to be slightly more stable. The determination of some atomic charges of a selection of atoms on the syn, anti and TS structures of the various compounds provided some details about the nature of the transition state. Full article
►▼ Show Figures

Figure 1

Back to TopTop