Using Energetic Information Quantities from Density Functional Theory to Simultaneously Identify Both Covalent and Noncovalent Interactions

被引:1
作者
He, Xin [1 ]
Liu, Wenjian [1 ]
Liu, Shubin [2 ,3 ]
机构
[1] Shandong Univ, Qingdao Inst Theoret & Computat Sci, Sch Chem & Chem Engn, Qingdao 266237, Shandong, Peoples R China
[2] Univ North Carolina, Res Comp Ctr, Chapel Hill, NC 27599 USA
[3] Univ North Carolina, Dept Chem, Chapel Hill, NC 27599 USA
基金
中国国家自然科学基金;
关键词
Density functional theory; Energetic Information; Steric energy; Chemical Bonding; Noncovalent Interactions; ELECTRON LOCALIZATION; TOPOLOGICAL ANALYSIS; KINETIC-ENERGY;
D O I
10.1002/cphc.202401068
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
Covalent bonding and noncovalent interactions are important chemical concepts and how to identify them has been of current interest in the literature. Within the framework of density functional theory (DFT), we recently proposed a few qualitative descriptors to categorize different types of interactions with Pauli energy and its derivatives. In this work, we expand the scope by including the quantities derived from energetic information, which were recently proposed and thoroughly investigated by us from the framework of information-theoretic approach (ITA) in DFT. To that end, six energetic information quantities stemmed from the steric energy (Es), including Shannon entropy SSEs ${S_S<^>{E_s } }$ , Fisher information IFEs ${I_F<^>{E_s } }$ , information gain IGEs ${I_G<^>{E_s } }$ , alternative Fisher information IF'Es ${I_F<^>{{<^>\prime}E_s } }$ , relative Fisher information FrIEs ${{}_F<^>r I<^>{E_s } }$ , and relative alternative Fisher information FrI'Es ${{}_F<^>r I<^>{{<^>\prime}E_s } }$ are examined for the purpose. A strong linear correlation of Es or its topological analysis results with different covalent bond orders is established. We also unveil that signature isosurfaces of different categories of interactions from IGEs ${I_G<^>{E_s } }$ and FrI'Es ${{}_F<^>r I<^>{{<^>\prime}E_s } }$ can be employed to simultaneously identify single, double, triple, and quadruple covalent bonds, ionic and metallic bonds, and van der Waals interactions. This work provides another pathway for us to use density-based quantities to simultaneously identify covalent and noncovalent interactions.
引用
收藏
页数:12
相关论文
共 50 条
[21]   Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory [J].
Liu, Shubin ;
Schauer, Cynthia K. .
JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (05)
[22]   Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory [J].
Mishra, Saurav ;
Pandey, Brijesh Kumar ;
Gupta, Jyoti .
JOURNAL OF MATHEMATICAL CHEMISTRY, 2025, 63 (01) :132-149
[23]   Exploring the Structure and Intermolecular Interactions in a Novel Copper-Cytosine Supramolecular Polymer Using Density Functional Theory [J].
Thomas-Gipson, Jintha .
CHEMISTRYSELECT, 2025, 10 (12)
[24]   Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents [J].
Miranda-Quintana, Ramon Alain ;
Heidar-Zadeh, Farnaz ;
Fias, Stijn ;
Chapman, Allison E. A. ;
Liu, Shubin ;
Morell, Christophe ;
Gomez, Tatiana ;
Cardenas, Carlos ;
Ayers, Paul W. .
FRONTIERS IN CHEMISTRY, 2022, 10
[25]   Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory [J].
Bizzarro, Brandon B. ;
Egan, Colin K. ;
Paesani, Francesco .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (05) :2983-2995
[26]   Raman properties of chlorophyll d, the major pigment of Acaryochloris marina:: studies using both Raman spectroscopy and density functional theory [J].
Chen, M ;
Zeng, HP ;
Larkum, AWD ;
Cai, ZL .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2004, 60 (03) :527-534
[27]   Investigation of interactions between oxygen-containing groups and water molecules on coal surfaces using density functional theory [J].
Wang, Chengyong ;
Xing, Yaowen ;
Xia, Yangchao ;
Zhang, Rui ;
Wang, Shiwei ;
Shi, Kaiyi ;
Tan, Jinlong ;
Gui, Xiahui .
FUEL, 2021, 287
[28]   Locality and strength of intermolecular interactions in organic crystals: using conceptual density functional theory (CDFT) to characterize a highly polymorphic system [J].
Bhattacharjee, Rituparna ;
Verma, Kanupriya ;
Zhang, Mingtao ;
Li, Tonglei .
THEORETICAL CHEMISTRY ACCOUNTS, 2019, 138 (11)
[29]   Van der Waals Interactions for Isolated Systems Calculated Using Density Functional Theory within Plasmon-Pole Approximation [J].
Ono, Youky ;
Kusakabe, Koichi ;
Nakayama, Takashi .
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2010, 79 (07)
[30]   Investigation of the interactions between 1-butyl-3-methylimidazolium-based ionic liquids and isobutylene using density functional theory [J].
Li, Xiaoning ;
Guo, Wenli ;
Wu, Yibo ;
Li, Wei ;
Gong, Liangfa ;
Zhang, Xiaoqian ;
Li, Shuxin ;
Shang, Yuwei ;
Yang, Dan ;
Wang, Hao .
JOURNAL OF MOLECULAR MODELING, 2018, 24 (04)