Optoelectronic and Non Linear Optical Properties of Triarylamine Helicenes: a Dft Study

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OPTOELECTRONIC AND NON LINEAR OPTICAL PROPERTIES OF TRIARYLAMINE HELICENES: A DFT STUDY

Nasarul Islama and Altaf Hussain Panditha

aDepartment of Chemistry, University of Kashmir, Srinagar, Kashmir-190006, India

Table S1: Comparison of optimized and experimental geometrical parameters (bond length (Å), bond angle and interplanar angle (deg.) of TAH (1).

Bond distance / Theor. / *Exp. / Bond Angles / Theor. / *Exp.
N1 - C2 / 1.399 / 1.401 / C2-N1-C16 / 119.43 / 119.42
N1 - C9 / 1.419 / 1.422 / C16-N1-C9 / 121.23 / 121.04
N1– C17 / 1.419 / 1.421 / C9-N1-C2 / 119.28 / 119.52
C2-C3 / 1.401 / 1.397 / C3-C29-C18 / 98.91 / 99.5
C3- C5 / 1.394 / 1.389 / C11-C28-C25 / 98.99 / 99.11
C5 -C6 / 1.401 / 1.385 / C28-C25-C2 / 119.31 / 120.18
C4 - C6 / 1.387 / 1.385 / C28-C11-C9 / 119.58 / 121.19
C4 - C25 / 1.391 / 1.382 / C2-C3-C29 / 119.97 / 120.22
C2 - C25 / 1.397 / 1.398 / C16-C18-C29 / 119.91 / 120.01
C6 - C30 / 1.510 / 1.503 / N1-C16-C18 / 120.05 / 120.21
C11 - C9 / 1.400 / 1.401 / N1-C2-C3 / 120.91 / 120.94
C9 -C10 / 1.397 / 1.388 / N1-C2-C25 / 120.83 / 120.47
C 10- C12 / 1.381 / 1.379 / N1-C9-C11 / 120.11 / 119.35
C12 - C14 / 1.400 / 1.389 / C5-C6-C30 / 120.51 / 120.94
C14 - C13 / 1.391 / 1.382 / C21-C22-C38 / 120.87 / 121.01
C14 - C34 / 1.510 / 1.508 / C13-C14-C34 / 120.71 / 120.37
C13 - C11 / 1.399 / 1.403 / C10-C9-C16-C17 / 46.19 / 48.18
C18 - C21 / 1.395 / 1.392 / RMS / 0.419
C21 - C22 / 1.396 / 1.387
C22 - C38 / 1.507 / 1.509
C22 - C19 / 1.400 / 1.401
C19 - C17 / 1.390 / 1.386
C17- C16 / 1.391 / 1.387
C16 - C18 / 1.391 / 1.384
RMS / 0.0091

* ref. [8]

Figure S1:Optimized geometries of the series of studied Triarylamine helicene (TAH) derivates.