The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[d-(+)-C4H4O5]2·H2O: A theoretical perspective

Chen Lei; Zhihua Yang; Bingbing Zhang; Ming Hsein Lee; Qun Jing; Zhaohui Chen; Xu Chu Huang; Ying Wang; Shilie Pan; Muhammad Ramzan Saeed Ashraf Janjua

doi:10.1039/c4cp02539c

The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH₄B[d-(+)-C₄H₄O₅]₂·H₂O: A theoretical perspective

Chen Lei
, Zhihua Yang^*
, Bingbing Zhang
, Ming Hsein Lee
, Qun Jing
, Zhaohui Chen
, Xu Chu Huang
, Ying Wang
, Shilie Pan
, Muhammad Ramzan Saeed Ashraf Janjua

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

Abstract

In this work, a potential semiorganic nonlinear optical candidate NH₄B[d-(+)-(C₄H₄O₅)]₂·H₂O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH₄B[d-(+)-(C₄H₄O₅)]₂·H₂O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex. In particular, the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and explained.

Original language	English
Pages (from-to)	20089-20096
Number of pages	8
Journal	Physical Chemistry Chemical Physics
Volume	16
Issue number	37
DOIs	https://doi.org/10.1039/c4cp02539c
State	Published - 27 Aug 2014
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1039/c4cp02539c

Cite this

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title = "The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[d-(+)-C4H4O5]2·H2O: A theoretical perspective",

abstract = "In this work, a potential semiorganic nonlinear optical candidate NH4B[d-(+)-(C4H4O5)]2·H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[d-(+)-(C4H4O5)]2·H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex. In particular, the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and explained.",

author = "Chen Lei and Zhihua Yang and Bingbing Zhang and Lee, \{Ming Hsein\} and Qun Jing and Zhaohui Chen and Huang, \{Xu Chu\} and Ying Wang and Shilie Pan and Janjua, \{Muhammad Ramzan Saeed Ashraf\}",

year = "2014",

month = aug,

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doi = "10.1039/c4cp02539c",

language = "English",

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T1 - The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[d-(+)-C4H4O5]2·H2O

T2 - A theoretical perspective

AU - Lei, Chen

AU - Yang, Zhihua

AU - Zhang, Bingbing

AU - Lee, Ming Hsein

AU - Jing, Qun

AU - Chen, Zhaohui

AU - Huang, Xu Chu

AU - Wang, Ying

AU - Pan, Shilie

AU - Janjua, Muhammad Ramzan Saeed Ashraf

PY - 2014/8/27

Y1 - 2014/8/27

N2 - In this work, a potential semiorganic nonlinear optical candidate NH4B[d-(+)-(C4H4O5)]2·H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[d-(+)-(C4H4O5)]2·H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex. In particular, the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and explained.

AB - In this work, a potential semiorganic nonlinear optical candidate NH4B[d-(+)-(C4H4O5)]2·H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[d-(+)-(C4H4O5)]2·H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex. In particular, the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and explained.

UR - https://www.scopus.com/pages/publications/84907059364

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DO - 10.1039/c4cp02539c

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