Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl

doi:10.1088/1674-1056/23/1/016103

Chin. Phys. B ›› 2014, Vol. 23 ›› Issue (1): 16103-016103.doi: 10.1088/1674-1056/23/1/016103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl

Naima Boubegra, Abdelkader Chouaih, Mokhtaria Drissi, Fodil Hamzaoui

Laboratoire de Technologie et Propriétés du Solide (LTPS), Université Abdelhamid Ibn Badis de Mostaganem, 27000 Mostaganem, Algeria

收稿日期:2013-03-25 修回日期:2013-06-29 出版日期:2013-11-12 发布日期:2013-11-12

Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl

Naima Boubegra, Abdelkader Chouaih, Mokhtaria Drissi, Fodil Hamzaoui

Laboratoire de Technologie et Propriétés du Solide (LTPS), Université Abdelhamid Ibn Badis de Mostaganem, 27000 Mostaganem, Algeria

Received:2013-03-25 Revised:2013-06-29 Online:2013-11-12 Published:2013-11-12
Contact: Abdelkader Chouaih E-mail:achouaih@gmail.com

摘要/Abstract

摘要： The 4,4 dimethyl amino cyano biphenyl crystal (DMACB) is characterized by its nonlinear activity. The intra molecular charge transfer of this molecule results mainly from the electronic transmission of the electro-acceptor (cyano) and electro-donor (di-methyl-amino) groups. An accurate electron density distribution around the molecule has been calculated based on a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo Kα radiation to sin(θ)/λ=1.24 Å^-1. The integrated intensities of 13796 reflections were measured and reduced to 6501 independent reflections with I≥3σ(I). The crystal structure was refined using the experimental model of Hansen and Coppens (1978). The crystal structure has been validated and deposited at the Cambridge Crystallographic Data Centre with the deposition number CCDC 876507. In this article, we present the thermal motion and the structural analysis obtained from the least-square refinement based on F² and the electron density distribution obtained from the multipolar model.

关键词: electron charge density, 4, 4 dimethyl amino cyano biphenyl crystal (DMACB), multipolar refinement

Abstract: The 4,4 dimethyl amino cyano biphenyl crystal (DMACB) is characterized by its nonlinear activity. The intra molecular charge transfer of this molecule results mainly from the electronic transmission of the electro-acceptor (cyano) and electro-donor (di-methyl-amino) groups. An accurate electron density distribution around the molecule has been calculated based on a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo Kα radiation to sin(θ)/λ=1.24 Å^-1. The integrated intensities of 13796 reflections were measured and reduced to 6501 independent reflections with I≥3σ(I). The crystal structure was refined using the experimental model of Hansen and Coppens (1978). The crystal structure has been validated and deposited at the Cambridge Crystallographic Data Centre with the deposition number CCDC 876507. In this article, we present the thermal motion and the structural analysis obtained from the least-square refinement based on F² and the electron density distribution obtained from the multipolar model.

Key words: electron charge density, 4,4 dimethyl amino cyano biphenyl crystal (DMACB), multipolar refinement

中图分类号: (Organic compounds)

61.66.Hq

42.65.-k (Nonlinear optics) 31.15.A- (Ab initio calculations) 71.20.-b (Electron density of states and band structure of crystalline solids)

Naima Boubegra, Abdelkader Chouaih, Mokhtaria Drissi, Fodil Hamzaoui. Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl[J]. Chin. Phys. B, 2014, 23(1): 16103-016103.

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Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl

Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl

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