Computer simulation and prediction of coordination capture of Pb2+ and Hg2+ by the Salophen

Shuangni Duan; Ming Ling; Wenbo Lan; Feng Zhou; Chao Deng; Junhui Xiong; Zhijuan Liu; Can Zeng

doi:10.1117/12.3005962

10 October 2023 Computer simulation and prediction of coordination capture of Pb²⁺ and Hg²⁺ by the Salophen

Shuangni Duan, Ming Ling, Wenbo Lan, Feng Zhou, Chao Deng, Junhui Xiong, Zhijuan Liu, Can Zeng

Proceedings Volume 12799, Third International Conference on Advanced Algorithms and Signal Image Processing (AASIP 2023); 127995D (2023) https://doi.org/10.1117/12.3005962
Event: 3rd International Conference on Advanced Algorithms and Signal Image Processing (AASIP 2023), 2023, Kuala Lumpur, Malaysia

Abstract

This study used Gauss 16 computing software based on the computational methods of density functional theory (DFT) to simulate and compare the Salophen-Cd and Salophen-Hg complexes. The structural parameters, infrared vibrational, ultraviolet absorption spectra and coordination binding energies of the Salophen ligand with Cd²⁺ and Hg were analyzed and compared. The results showed that Salophen can form stable complexes with Cd²⁺ and Hg²⁺, which can be qualitatively distinguished by their characteristic infrared vibrational spectra and ultraviolet absorption peak values. Importantly, Salophen showed a significantly higher capture ability for Cd than for Hg, suggesting its potential application in the selective capture of Cd²⁺.

(2023) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

Shuangni Duan, Ming Ling, Wenbo Lan, Feng Zhou, Chao Deng, Junhui Xiong, Zhijuan Liu, and Can Zeng "Computer simulation and prediction of coordination capture of Pb²⁺ and Hg²⁺ by the Salophen", Proc. SPIE 12799, Third International Conference on Advanced Algorithms and Signal Image Processing (AASIP 2023), 127995D (10 October 2023); https://doi.org/10.1117/12.3005962

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