Light-triggered unidirectional molecular rotors [Elektronische Ressource] : theoretical investigations on conformational dynamics and laser control / von Guillermo Pérez Hernández

LIGHT-TRIGGERED UNIDIRECTIONAL MOLECULARROTORS: THEORETICAL INVESTIGATIONS ONCONFORMATIONAL DYNAMICS AND LASERCONTROLDissertationzur Erlangung des akademischen Grades doctor rerum naturalium(Dr. rer. nat.)vorgelegt dem Rat der Chemisch-Geowissenschaftlichen Fakult¨at derFriedrich-Schiller-Universit¨at Jena´ ´von Guillermo Perez Hernandezgeboren am 07.07.1982 in Santa Cruz de TenerifeGutachter:1. ....................................2. ....................................3. ....................................Tag der off¨ entlichen Verteidigung:01.12.2010Abstract - EnglishTwolight-triggeredmolecularmotorsbasedonchiralovercrowdedalkeneshavebeenstud-ied in the electronic ground state: a second-generation motor (2) and a redesigned motor(3). AsemiempiricalMonte-Carlo-typeofconformationalsearchhasbeenimplementedtofind local minima in the ground state PESs of 2 and3, which then have been reoptimizedby ab-initio calculations. While in 3 only the four isomers of the rotary cycle are found,new isomers have been found in the case of 2, leading to different reaction pathways forthe thermal helix-inversion. TSs for all the possible thermal conversions have been alsocomputed. The obtained E values are in excellent agreement with those reported in thealiterature.The simple model BCH (core unit of many motors) has been studied from a quantumchemical and quantum dynamical point of view.