Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach

Ayhan Üngördü

doi:10.17776/csj.405526

TR EN

Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach

Abstract

Quantum chemical calculation analyses of pyridine benzimidazole and their derivatives are done at HF/6-31+G(d) level in gas phase. Geometric parameters, IR spectrum, ¹H- and ¹³C-NMR spectrum are calculated at HF/6-31+G(d) level in gas phase and examined in detail. In addition to these analyses, some quantum chemical descriptors which are related to non-linear optical (NLO) properties are calculated. Substituent effect on NLO properties are examined in detail and it is found that methyl group increases the NLO activity.

Keywords

Crossed square,Cornered crossed module,fibration

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Ayhan Üngördü ^*

Publication Date

March 16, 2018

Submission Date

September 27, 2017

Acceptance Date

December 12, 2017

Published in Issue

Year 2018 Volume: 39 Number: 1

DOI

https://doi.org/10.17776/csj.405526

IZ

https://izlik.org/JA88JU54CF

Cite

RIS / Bibtex

APA

Üngördü, A. (2018). Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach. Cumhuriyet Science Journal, 39(1), 105-117. https://doi.org/10.17776/csj.405526

Cited By

Synthesis of tetra-substituted phthalocyanines bearing 2-(ethyl(m-tolyl)amino)ethanol: Computational and photophysicochemical studies

Journal of Photochemistry and Photobiology A: Chemistry

https://doi.org/10.1016/j.jphotochem.2018.12.038

Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach

Piridin Benzimidazol Türevlerinin NLO Özelliklerin İncelenmesi: Ab-Initio Yaklaşımı

Öz

Anahtar Kelimeler

Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

Synthesis of tetra-substituted phthalocyanines bearing 2-(ethyl(m-tolyl)amino)ethanol: Computational and photophysicochemical studies