NDLI: Neutron crystallographic and molecular dynamics studies of the structure of ammonia-cellulose I: rearrangement of hydrogen bonding during the treatment of cellulose with ammonia

Content Provider	Springer Nature Link
Author	Wada, Masahisa Nishiyama, Yoshiharu Bellesia, Giovanni Forsyth, Trevor Gnanakaran, S. Langan, Paul
Copyright Year	2011
Abstract	The hydrogen bond arrangement in a complex of cellulose with ammonia has been studied using neutron crystallography in combination with molecular dynamics simulations. The O6 atom of the hydroxymethyl group is donor in a highly occupied hydrogen bond to an ammonia molecule. This rotating ammonia molecule is donor in partially occupied and transient hydrogen bonds to the O2, O3 and O6 atoms of the hydroxyl groups of other chains. The hydrogen atom bound to the O3 atom is disordered but it is almost always involved in some type of hydrogen bonding. It is donated in a hydrogen bond most of the time to the O5 atom on the same chain. However, it also rotates away from this O5 atom to be donated to an ammonia molecule part of the time. On the other hand the hydrogen atom bound to the O2 atom is free from hydrogen bonding most of the time. It is donated in a hydrogen bond to the O6 atom on a neighboring chain only with a relatively small probability. These results provide new insights into how hydrogen bonds are rearranged during the conversion of cellulose I to cellulose IIII by ammonia treatment.
Starting Page	191
Ending Page	206
Page Count	16
File Format	PDF
ISSN	09690239
Journal	Cellulose
Volume Number	18
Issue Number	2
e-ISSN	1572882X
Language	English
Publisher	Springer Netherlands
Publisher Date	2011-01-07
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Cellulose Neutron diffraction Molecular dynamics Hydrogen bonding Ammonia treatment Bioorganic Chemistry Organic Chemistry Physical Chemistry Polymer Sciences
Content Type	Text
Resource Type	Article
Subject	Polymers and Plastics

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