Crystallization Force-A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals

2008 ◽  
Vol 15 (2) ◽  
pp. 361-371 ◽  
Author(s):  
Tonglei Li ◽  
Paul W. Ayers ◽  
Shubin Liu ◽  
Matthew J. Swadley ◽  
Clare Aubrey-Medendorp
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Molecular Packing ◽  
Organic Crystals ◽  
Functional Theory

Intermolecular interactions in organic crystals: gaining insight from electronic structure analysis by density functional theory

CrystEngComm ◽  
2014 ◽  
Vol 16 (31) ◽  
pp. 7162-7171 ◽  
Author(s):  
Mingtao Zhang ◽  
Tonglei Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Intermolecular Interactions ◽  
Structure Analysis ◽  
Density Functional ◽  
Organic Crystals ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Acids And Bases ◽  
Gaining Insight

Conceptual density functional theory is exploited to extend the HSAB (hard and soft acids and bases) principle for investigating the locality and regioselectivity of intermolecular interactions in organic crystals.

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

Density functional theory study of intermolecular interactions of cyclic tetrazole dimers

2008 ◽  
Vol 867 (1-3) ◽  
pp. 78-84 ◽  
Author(s):  
Alireza Najafi Chermahini ◽  
Aseyeh Ghaedi ◽  
Abbas Teimouri ◽  
Fariborz Momenbeik ◽  
Hossein A. Dabbagh
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

A theoretical study of weak interactions in phenylenediamine homodimer clusters

2016 ◽  
Vol 18 (42) ◽  
pp. 29249-29257 ◽  
Author(s):  
Chengqian Yuan ◽  
Haiming Wu ◽  
Meiye Jia ◽  
Peifeng Su ◽  
Zhixun Luo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Weak Interactions ◽  
Interaction Energies ◽  
Functional Theory ◽  
Weak Intermolecular Interactions

Utilizing dispersion-corrected density functional theory (DFT) calculations, we demonstrate the weak intermolecular interactions of phenylenediamine dimer (pdd) clusters, emphasizing the local lowest energy structures and decomposition of interaction energies by natural bond orbital (NBO) and atoms in molecule (AIM) analyses.

scholarly journals Incisive Probing of Intermolecular Interactions in Molecular Crystals: Core Level Spectroscopy Combined with Density Functional Theory

2014 ◽  
Vol 118 (42) ◽  
pp. 12121-12129 ◽  
Author(s):  
Joanna S. Stevens ◽  
Che R. Seabourne ◽  
Cherno Jaye ◽  
Daniel A. Fischer ◽  
Andrew J. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Molecular Crystals ◽  
Core Level ◽  
Functional Theory
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