Abstract
A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra.
References
Apr 1, 2003·Journal of Computational Chemistry·Maurizio CossiVincenzo Barone
Sep 13, 2007·Journal of Computational Chemistry·Noel M O'BoyleKarol M Langner
Nov 14, 2008·Journal of the American Chemical Society·Irvinder KaurGlen P Miller
Aug 7, 2009·Inorganic Chemistry·Thomas S TeetsThomas G Gray
Oct 3, 2009·The Journal of Physical Chemistry. a·David GruzmanJan M L Martin
May 14, 2011·Journal of the American Chemical Society·Alexander B NepomnyashchiiAllen J Bard
Nov 25, 2011·The Journal of Organic Chemistry·Xinfu ZhangYi Xiao
May 4, 2012·Journal of Molecular Modeling·Ahmad IrfanAbdullah M Asiri
May 16, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Georgiy V GirichevSergey A Shlykov
Mar 1, 2014·Chemical Society Reviews·André Bessette, Garry S Hanan
Nov 18, 2015·Journal of Chemical Theory and Computation·Mohammad R Momeni, Alex Brown
May 14, 2013·Journal of Chemical Theory and Computation·Ciro A GuidoBenedetta Mennucci
Sep 11, 2012·Journal of Chemical Theory and Computation·Siwar ChibaniDenis Jacquemin
Apr 6, 2016·The Journal of Physical Chemistry. a·Joshua K G Karlsson, Anthony Harriman
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
May 16, 2017·Trends in Biotechnology·Laura MezzanotteClemens W G M Löwik
Sep 2, 2017·Journal of Computational Chemistry·Philipp PrachtStefan Grimme
Dec 16, 2017·Biomaterials·Chensu WangJinming Gao
Mar 9, 2018·ACS Applied Materials & Interfaces·Hongcheng GaoYuguang Ma
Mar 20, 2018·The Journal of Physical Chemistry Letters·Yang YangSharon Hammes-Schiffer
Mar 23, 2018·Applied Spectroscopy Reviews·G Kate ParkHak Soo Choi
Jul 28, 2018·Physical Chemistry Chemical Physics : PCCP·Mariagrazia FortinoAlfonso Pedone
Feb 12, 2019·Journal of Chemical Theory and Computation·Christoph BannwarthStefan Grimme
Apr 4, 2019·Journal of Chemical Theory and Computation·Stefan Grimme
Feb 20, 2020·ACS Sensors·Xiao LiuYoung-Tae Chang
Feb 20, 2020·Physical Chemistry Chemical Physics : PCCP·Philipp PrachtStefan Grimme