Paper Citing NAMD - Abstract
Zobnina, V. G.; Kosevich, M. V.; Chagovets, V. V.; Boryak, O. A.; Kulik, A. N.; Gomory, A.
Stable associates of polyether oligomers with chlorine anion as revealed by the data of electrospray mass spectrometry and molecular dynamics
JOURNAL OF ANALYTICAL CHEMISTRY, 66:1341-1347, DEC 2011
Stable complexes of oligomers of polyether (oxyethylated glycerol derivatives) with a chlorine anion have first been registered in negative-ion electrospray ionization mass spectra. The results of molecular dynamics simulation demonstrate that the stabilization of such complexes in the gas phase can be due to the formation of a quasicyclic structure of the polymer chain around the chlorine anion and its coordination by CH(2)- and OH- groups of the oligomer. This structure is inverted towards the known quasicyclic structure of polyethers, in which metal cations are coordinated by oxygen atoms of ether groups.
