U.S. flagAn official website of the United States government
                    Here's how you know **Official websites use .gov**
                            
                            A **.gov** website belongs to an official government organization in the United States.
 **Secure .gov websites use HTTPS**
                            
                            A **lock** (                            
                              A locked padlock                                                      
                            
                            ) or **https://** means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.


Menu Agricultural Research Service
						
                    U.S. DEPARTMENT OF AGRICULTURE
 Plant Polymer Research: Peoria, IL
 close



    Research

                    Research Projects
                                    Publications
                                    Collaborations
                                    News
                People

                    Staff Listing
                                    Careers


        


                    NCAUR HomepageSearch small
                    Search
            
            ARS Home
                                About ARS
                                Contact Us




ARS Home Midwest Area Peoria, Illinois National Center for Agricultural Utilization Research Plant Polymer Research Research Publications at this Location





- ARS National Programs
- Search for a scientific manuscript
- Search for a research project
- ARS Software
- Programs and Projects
- Collaborations
- Subjects of Investigation
- Publications

Title:   Author  item
                                            BOSMA, WAYNE - BRADLEY UNIVitem
                                            Appell, Michaelitem
                                            Willett, Juliousitem
                                            Momany, Frank
  Submitted to: Meeting Abstract
                                    Publication Type: Abstract Only
                                    Publication Acceptance Date: 6/1/2005
                                    Publication  Date: 6/22/2005
                                    Citation: Bosma, W., Appell, M.D., Willett, J.L., Momany, F.A. 2005. Stepwise hydration of a disaccharide: DFT calculations of structural and energetic changes as 1 to 4 water molecules are added to b-cellobiose [abstract]. American Chemical Society. Paper No.94.Interpretive Summary:
                                Technical Abstract: Recent theoretical and experimental evidence has shown that a stable form of the isolated cellobiose molecule is a conformer "flipped" by 180 deg about the glycosidic linkage compared to the "normal" conformer found in a solution and in the crystalline form.  DFT calculations at the B3LYP/6-311++G** level of theory have been performed on cellobiose-water complexes to determine the origins of this stability.  Changes in electronic energy and in internal coordinates will be described as 1 to 4 water molecules are placed in various hydrogen-bonding sites around the cellobiose molecule.  The relative energies between conformers change dramatically as water molecules are placed around the molecule, with 2 water molecules being sufficient to bring the "flipped" and "normal" conformers to approximately the same electronic energy.  The most significant interactions of water with cellobiose occur at sites between the rings, where there is an enhancement of the cross-ring interactions in the "normal" conformers and a disruption of the synergistic hydrogen bonding network in the "flipped" conformers.


Return to top


Connect with ARS Sign up


ARS Home
                            USDA.gov
                            Plain Writing
                            Policies & Links
                            Civil Rights Statements
                            FOIA
                            Accessibility Statement
                            Privacy Policy
                            Non-Discrimination Statement
                            Quality of Information
                            USA.gov
                            WhiteHouse.gov