title: Normal mode analyses of methyl palmitate all-trans and disordered forms in wagging progressive region.
abstract: Normal mode analyses are made for methyl palmitate molecule having all-trans or conformational disorders around the ester head group, in order to explain characteristic observed frequency shifts in the wagging progressive region between all-trans and disorder chains in triglyceride molecules. It was found that one gauche conformation at C(alpha)-C(beta) position and 90 degrees rotation of the ester head group in an alkyl chain produce frequency shifts for twisting mode as observed. For wagging modes, contamination of the disorders around the head group makes assignments change and apparent frequency shifts occur.
authors.affiliation: Department of Chemistry, Faculty of Science, Toyama University Gofuku, Toyama 930-8555, Japan. ishioka@sci.toyama-u.ac.jp
authors.forename: Tsutomu
authors.initials: T
authors.lastname: Ishioka
authors.forename: Wenhong
authors.initials: W
authors.lastname: Yan
authors.forename: Herbert L
authors.initials: HL
authors.lastname: Strauss
authors.forename: Robert G
authors.initials: RG
authors.lastname: Snyder
mesh_terms: D006838:Hydrocarbons; D007700:Kinetics; D008697:Methane / Q000031:analogs & derivatives* / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D010168:Palmitates / Q000032:analysis* / Q000737:chemistry*; D011487:Protein Conformation; D013055:Spectrophotometry, Infrared; D014280:Triglycerides / Q000737:chemistry
chemical_list: D006838:Hydrocarbons; D010168:Palmitates; D014280:Triglycerides; C030011:carbene; C005859:tripalmitin; C019012:methyl palmitate; D008697:Methane