TY  - JOUR
A1  - Banerjee, Shiladitya
A1  - Stueker, Tony
A1  - Saalfrank, Peter
T1  - Vibrationally resolved optical spectra of modified diamondoids obtained from time-dependent correlation function methods
T2  - Physical chemistry, chemical physics : a journal of European Chemical Societies
N2  - Optical properties of modified diamondoids have been studied theoretically using vibrationally resolved electronic absorption, emission and resonance Raman spectra. A time-dependent correlation function approach has been used for electronic two-state models, comprising a ground state (g) and a bright, excited state (e), the latter determined from linear-response, time-dependent density functional theory (TD-DFT). The harmonic and Condon approximations were adopted. In most cases origin shifts, frequency alteration and Duschinsky rotation in excited states were considered. For other cases where no excited state geometry optimization and normal mode analysis were possible or desired, a short-time approximation was used. The optical properties and spectra have been computed for (i) a set of recently synthesized sp(2)/sp(3) hybrid species with CQC double-bond connected saturated diamondoid subunits, (ii) functionalized (mostly by thiol or thione groups) diamondoids and (iii) urotropine and other C-substituted diamondoids. The ultimate goal is to tailor optical and electronic features of diamondoids by electronic blending, functionalization and substitution, based on a molecular-level understanding of the ongoing photophysics.
Y1  - 2015
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/39334
SN  - 1463-9076
SN  - 1463-9084
VL  - 17
IS  - 29
SP  - 19656
EP  - 19669
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  -