Molecular modeling studies of polymorphism in titanyl phthalocyanines

Garry D. Hinch; Gregory W. Haggquist

doi:10.1117/12.290238

9 October 1997 Molecular modeling studies of polymorphism in titanyl phthalocyanines

Garry D. Hinch, Gregory W. Haggquist

Proceedings Volume 3144, Xerographic Photoreceptors and Organic Photorefractive Materials II; (1997) https://doi.org/10.1117/12.290238
Event: Optical Science, Engineering and Instrumentation '97, 1997, San Diego, CA, United States

Abstract

The morphology ofphthalocyanine pigments used as charge generation materials can dramatically affect their photosensitivity. Titanyl phthalocyanine [O=Ti(pc)} is an example of this type of material, where the type IV polymorph possesses high photosensitivity (E_1/2, < 0.2 μJ/cm²) when formulated with appropriate charge transport materials. In this study, we have examined the known crystal structures (refined either from single-crystal or powder diffraction data) of titanyl phthalocyanine in detail, and have simulated their X-ray powder diffraction patterns for comparison with experimental data. Powder diffraction patterns have also been simulated for slight modifications of the crystal structures, with major effects observed for rotation of the molecule about the O=Ti axis and for variation in the crystallite size. Many so-called "polymorphs" claimed in the patent literature for the phthalocyanine pigments may well be ascribed to this type of subtle change in molecular geometry or crystal size.

Citation Download Citation

Garry D. Hinch and Gregory W. Haggquist "Molecular modeling studies of polymorphism in titanyl phthalocyanines", Proc. SPIE 3144, Xerographic Photoreceptors and Organic Photorefractive Materials II, (9 October 1997); https://doi.org/10.1117/12.290238

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available