QSPR STUDY ON TRANSITION TEMPERATURE OF TETRAPHENYLETHENE-DERIVED COLUMNAR LIQUID CRYSTALS

Zoita  BERINDE; Thomas  DIPPONG; Claudia  BUTEAN

QSPR STUDY ON TRANSITION TEMPERATURE OF TETRAPHENYLETHENE-DERIVED COLUMNAR LIQUID CRYSTALS

Authors

Zoita BERINDE Department of Chemistry and Biology, Faculty of Sciences, Technical University of Cluj-Napoca, North University Center, Baia Mare, Romania. Email: zoita_berinde@yahoo.com. https://orcid.org/0000-0003-3547-0005
Thomas DIPPONG Department of Chemistry and Biology, Faculty of Sciences, Technical University, Cluj-Napoca; Heidenroslein Association, Baia Mare, Romania. Email: dippong.thomas@yahoo.ro. https://orcid.org/0000-0002-4625-6525
Claudia BUTEAN Department of Chemistry and Biology, Faculty of Sciences, Technical University, Cluj-Napoca, North University Center, Baia Mare, Romania. Email: dee1168@yahoo.com. https://orcid.org/0000-0002-7293-4932

Keywords:

correlation, columnar crystals, topological indices

Abstract

The paper presents a study regarding the correlation of the transition temperature for nine derivatives of the tetraphenylethene, a class of columnar liquid crystals, with 35 molecular descriptors (22 topological indices and 13 Van der Waals parameters), calculated for these compounds. Their transition temperature was modelled in mono- and multivariate linear regression equations. In linear, simple correlations, 19 out of the 22 topological indices and 3 out of the 13 Van der Waals parameters show a correlation coefficient higher than 0,8; in multivariate linear correlations the results are even better, with correlation coefficients larger than 0,9.

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STUDIA UBB CHEMIA, Volume 61 (LXI), No. 1, March 2016

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Published

2016-03-30

How to Cite

BERINDE, Z. ., DIPPONG, T. ., & BUTEAN, C. . (2016). QSPR STUDY ON TRANSITION TEMPERATURE OF TETRAPHENYLETHENE-DERIVED COLUMNAR LIQUID CRYSTALS. Studia Universitatis Babeș-Bolyai Chemia, 61(1), 51–62. Retrieved from https://studia.reviste.ubbcluj.ro/index.php/chemia/article/view/8279