title: Carbocations and the Complex Flavor and Bouquet of Wine: Mechanistic Aspects of Terpene Biosynthesis in Wine Grapes.
abstract: Computational chemistry approaches for studying the formation of terpenes/terpenoids in wines are presented, using five particular terpenes/terpenoids (1,8-cineole, α-ylangene, botrydial, rotundone, and the wine lactone), volatile compounds (or their precursors) found in wine and/or wine grapes, as representative examples. Through these examples, we show how modern computational quantum chemistry can be employed as an effective tool for assessing the validity of proposed mechanisms for terpene/terpenoid formation.
authors.affiliation: Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA. hbwedler@ucdavis.edu.
authors.forename: Henry B
authors.initials: HB
authors.lastname: Wedler
authors.affiliation: Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA. pemberton@ucdavis.edu.
authors.forename: Ryan P
authors.initials: RP
authors.lastname: Pemberton
authors.affiliation: Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA. djtantillo@ucdavis.edu.
authors.forename: Dean J
authors.initials: DJ
authors.lastname: Tantillo
mesh_terms: D003511:Cyclohexanols / Q000737:chemistry; D000077591:Eucalyptol; D005421:Flavoring Agents / Q000737:chemistry; D005638:Fruit / Q000378:metabolism; D006801:Humans; D039821:Monoterpenes / Q000737:chemistry; D012717:Sesquiterpenes / Q000737:chemistry / Q000378:metabolism; D013649:Taste; D013729:Terpenes / Q000378:metabolism*; D027843:Vitis / Q000737:chemistry*; D014920:Wine
chemical_list: D003511:Cyclohexanols; D005421:Flavoring Agents; D039821:Monoterpenes; D012717:Sesquiterpenes; D013729:Terpenes; C530290:rotundone; D000077591:Eucalyptol
keywords: aroma; biosynthesis; mechanism; quantum chemistry; terpene; wine