Ab initio (CASPT2) excited state calculations, including circular dichroism, of helically twisted cyanine dyes.
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[1] V. Buss,et al. Inherent chirality of the retinal chromophore in rhodopsin-A nonempirical theoretical analysis of chiroptical data. , 2001, Chirality.
[2] C. Reichardt,et al. Synthesis and UV/Vis Spectroscopic Properties of Chiral Symmetrical Pentamethinium Cyanine Dyes with 1′,2′,3′,4′,10,11‐Hexahydroquinin‐1′‐yl and ‐Hexahydroquinidin‐1′‐yl End Groups , 1999 .
[3] Frank Terstegen,et al. Structure and dynamics of helically twisted cyanine dyes , 1999 .
[4] Markus P. Fülscher,et al. A Theoretical Study of the Electronic Spectra of Adenine and Guanine , 1997 .
[5] B. Roos,et al. A Theoretical Study of the Indigoid Dyes and Their Chromophore , 1997 .
[6] V. Buss,et al. Helically twisted chiral cyanine dyes: Influence of chromophore length on observed and calculated rotatory strengths , 1997 .
[7] B. Roos,et al. Applications of level shift corrected perturbation theory in electronic spectroscopy , 1996 .
[8] V. Buss,et al. Chiral Tri‐ and Pentamethinium Cyanine Dyes with 1,2,3,4‐Tetrahydro‐6‐methylquinolyl End Groups: UV/Vis and CD Spectroscopy and Structure Correlations , 1996 .
[9] G. Henkel,et al. Der erste chirale, C2‐symmetrische Monomethinfarbstoff – eine scheinbare Verletzung der Helicitätsregeln für die optische Rotation , 1996 .
[10] Markus P. Fülscher,et al. Multiconfigurational perturbation theory: Applications in electronic spectroscopy , 1996 .
[11] C. Reichardt. Chiral Polymethine Dyes: A Remarkable but Forgotten Conjugated π System , 1995 .
[12] B. Roos,et al. A theoretical study of the electronic spectra of pyridine and phosphabenzene , 1995 .
[13] M. Fülscher,et al. Excited states in polyene radical cations. An ab initio theoretical study , 1995 .
[14] C. Reichardt,et al. Chiral polymethine dyes, V. syntheses, absolute configuration, spectroscopic, and chiroptical properties of chiral dinuclear tri‐ and pentamethinium as well as trinuclear [2.2.2]heptamethinediium cyanine dyes with 3‐sec‐butyl‐1,3‐dimethylindolyl end groups , 1995 .
[15] C. Reichardt,et al. Chiral polymethine dyes, IV. Synthesis, absolute configuration, spectroscopic and chiroptical properties of chiral tri‐ and pentamethinium cyanine dyes with 1,2,3,4‐tetrahydro‐6‐methylquinolyl end groups , 1995 .
[16] B. Roos,et al. Ground state free base porphin: C2v or D2h symmetry? A theoretical contribution , 1994 .
[17] B. Roos,et al. Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene , 1993 .
[18] Roland Lindh,et al. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene , 1993 .
[19] B. Roos,et al. An ab initio quantum chemical study of vertically excited singlet states of pyrimidine , 1992 .
[20] B. Roos,et al. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions , 1990 .
[21] Björn O. Roos,et al. The CASSCF state interaction method , 1989 .
[22] David J. Williams. Organische polymere und nichtpolymere Materialien mit guten nichtlinearen optischen Eigenschaften , 1984 .
[23] R. Benn,et al. Konformationsanalyse von Polymethinen I. Erstmaliger Nachweis von di‐, tri‐ und all‐cis‐Konformationen bei sterisch gehinderten Trimethincyaninen (Carbocyaninen) der Indolin‐ und Benzothiazolreihe , 1983 .
[24] P. Schippers,et al. OPTICAL ACTIVITY OF β,Γ-ENONES: A QUANTITATIVE CHIRALITY RULE , 1983 .
[25] S. Mason. Optical Activity and Chiral Discrimination , 1979 .
[26] C. Reichardt. Synthesen mit substituierten Malondialdehyden, IV1) γ‐Nitro‐tetramethinmerocyanin‐ und γ‐Nitro‐pentamethincyanin‐Farbstoffe2) , 1968 .
[27] I. Tinoco,et al. Optical Rotation of Oriented Helices. IV. A Free Electron on a Helix , 1964 .