In-depth investigation of the iodine-nitrogen interaction mechanism using ab initio and density functional theory calculations

被引：0

作者：

Li, Baoyu ^{[1
]}

Yin, Dingrui ^{[1
]}

Chen, Long ^{[1
]}

Ma, Fuyin ^{[1
]}

Zhou, Ruhong ^{[2
,3
]}

Wang, Shuao ^{[1
]}

Dai, Xing ^{[1
]}

机构：

[1] Soochow Univ, Jiangsu Higher Educ Inst, Collaborat Innovat Ctr Radiol Med, Sch Radiat Med & Protect,State Key Lab Radiat Med, Suzhou 215123, Peoples R China

[2] Zhejiang Univ, Inst Quantitat Biol, Hangzhou 310027, Peoples R China

[3] Zhejiang Univ, Coll Life Sci, Hangzhou 310027, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2024年 / 1241卷

关键词：

I-N interaction; Halogen bond; sigma hole; Ab initio; Density functional theory; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ADSORPTION CAPACITY; ORGANIC FRAMEWORK; VOLATILE IODINE; CAPTURE; POLYMERS; BORON;

D O I：

10.1016/j.comptc.2024.114862

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, we systematically investigate the interactions of I-2 with several representative nitrogen-containing building units (NBUs) using high-precision ab initio and density functional theory calculations. Our findings reveal that the binding strengths of I-2 with NBUs are positively correlated with the hybridization degrees of N-2p electrons. Further energy analyses indicate that the I-N orbital interaction determines the binding strength to a great extent. Especially for I-2@NBU(sp(3)), its sigma n binding orbital formed by the sigma orbital of I-2 and the n orbital of NBU(sp(3)) exhibits nearly perfect orbital overlap. QTAIM analyses identify the unique partially covalent feature of I-N bonds in I-2@NBU(sp(2)/sp(3)) and the pure ionic feature in I-2@NBU(sp). The I-N orbital interactions lead to remarkable electron reorganizations in I-2@NBUs. Moreover, we demonstrate that the binding strengths between NBUs and I-2 can be effectively regulated through introducing electron-donating/electron-withdrawing functional groups. This study deepens the fundamental understanding of iodine coordination chemistry.

引用

页数：11

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