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
                                            Momany, Frankitem
                                            Willett, Juliousitem
                                            Appell, Michaelitem
                                            BOSMA, WAYNE - BRADLEY UNIV.
  Submitted to: Meeting Abstract
                                    Publication Type: Abstract Only
                                    Publication Acceptance Date: 8/1/2005
                                    Publication  Date: 12/15/2005
                                    Citation: Momany, F.A., Willett, J.L., Appell, M.D., Bosma, W. 2005. DFT studies of hydrated carbohydrates:explicit water molecule around glucose and cellobiose geometry optimized at B3lYP/6-311++G** [abstract]. CD-ROM. International Chemical Congress of Pacific Basin.Interpretive Summary:
                                Technical Abstract: Water molecules have been placed around molecules of glucose and cellobiose, with geometry optimization carried out using the B3LYP density functional and 6-311++G** basis set level of theory.  Electronic energy, zero point vibrational energy, enthalpy, entropy, hydrogen bonding energies, and relative free energies were obtained using an analytical Hessian.  The relative anomeric stability of glucose was found to approach the experimental value favoring the beta anomer as more water was added.  Cellobiose was shown to energetically prefer the "normal" conformation over the "flipped" form by less than 2 kcal/mol when up to three water molecules are added.  Hydroxymethyl rotamer populations as well as geometry variances from X-ray diffraction data are described and explained.  The calculated vibrational frequencies and NMR chemical shifts are presented with comparisons between configurations.  At all stages comparison with experimental properties is made when appropriate data is available.  Agreement with a variety of experimental parameters was excellent and a new understanding of carbohydrate/water interactions is described.


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