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dc.contributor.authorCalvo-Castro, Jesus
dc.contributor.authorWarzecha, Monika
dc.contributor.authorMcLean, Andrew J.
dc.contributor.authorMcHugh, Callum J.
dc.date.accessioned2017-09-04T17:02:57Z
dc.date.available2017-09-04T17:02:57Z
dc.date.issued2016-03-31
dc.identifier.citationCalvo-Castro , J , Warzecha , M , McLean , A J & McHugh , C J 2016 , ' Impact of substituent effects on the Raman spectra of structurally related N-substituted diketopyrrolopyrroles ' , Vibrational Spectroscopy , vol. 83 , pp. 8-16 . https://doi.org/10.1016/j.vibspec.2015.12.004
dc.identifier.otherORCID: /0000-0003-1031-8648/work/48087079
dc.identifier.urihttp://hdl.handle.net/2299/19303
dc.descriptionThis document is the Accepted Manuscript version of the following article: Jesus Calvo-Castro, et al, ‘Impact of substituent effects on the Raman spectra of structurally related N-substituted diketopyrrolopyrroles’, Vibrational Spectroscopy, Vol. 83, pp. 8-16, March 2016, doi: https://doi.org/10.1016/j.vibspec.2015.12.004. This manuscript version is made available under the terms of the Creative Commons Attribution-NonCommercial-NoDerivatives License (http://creativecommons.org/licenses/by-nc-nd/4.0/), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited, and is not altered, transformed, or built upon in any way.
dc.description.abstractControl over vibrational frequency modes is important in optimising the performance and behaviour of conjugated organic materials employed as charge transfer mediators and optical components in optoelectronic devices. Raman spectroscopy represents a powerful technique that can be employed to determine the structural implications of molecular substitution on photophysical properties in such conjugated organic environments. Herein, we report for the first time, the optimised geometries for a series of eight systematically varied N-substituted diketopyrrolopyrroles as well as their experimental and computed Raman spectra, with special emphasis placed upon their spectral band assignments. Clear out-of-plane structural re-arrangements, including pyramidalisation of the lactam nitrogens arising from intramolecular H-bonding interactions were observed upon N-substitution in the reported systems, leading to significant vibrational frequency shifts for ν(Nsingle bondC) and ν(Cdouble bond; length as m-dashO) modes. In addition, mode scaling factors were determined and found to be comparable with those reported previously, employed using the same density functional. The following study addresses the implications of structural variation on the progression of those intense Raman modes which play a key role in tuning the photophysical properties of N-substituted diketopyrrolopyrrole systems and as such should be of broad interest to those developing functional materials based upon this molecular motifen
dc.format.extent971614
dc.language.isoeng
dc.relation.ispartofVibrational Spectroscopy
dc.subjectDiketopyrrolopyrroles
dc.subjectDensity functional theory
dc.subjectRaman
dc.subjectM06-2X
dc.subjectScaling factors
dc.titleImpact of substituent effects on the Raman spectra of structurally related N-substituted diketopyrrolopyrrolesen
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionDepartment of Pharmacy, Pharmacology and Postgraduate Medicine
dc.contributor.institutionPsychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit
dc.contributor.institutionCentre for Health Services and Clinical Research
dc.description.statusPeer reviewed
dc.date.embargoedUntil2017-12-22
rioxxterms.versionofrecord10.1016/j.vibspec.2015.12.004
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue


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