Abstract
The conformational analysis of oligothiophenes and oligo(thienyl)furans by use of a combined molecular dynamics (MD)/NMR spectroscopic protocol is described. A series of MD simulations were performed for 2-(2‘-thienyl)-3-hexylthiophene (2), 2,5-bis(3‘-hexyl-2‘-thienyl)thiophene (3), 2,5-bis(4‘-hexyl-2‘-thienyl)thiophene (4), 2,5-bis(3‘-hexyl-2‘-thienyl)furan (5), and 2,5-bis(4‘-hexyl-2‘-thienyl)furan (6) with a new MM2 torsional parameter set developed earlier for unsubstituted and methyl-substituted 2,2‘-bithiophene and 2-(2‘-thienyl)furan systems. Conformationally averaged structures were determined for each of these molecules. Theoretical NOE buildup curves were then calculated for these averaged structures using a full matrix relaxation treatment and were compared to those obtained experimentally. Excellent agreement between the calculated and experimental NOE buildup curves was generally observed, in particular for the 2,2‘-bithiophene systems.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
