Study of Weak Intermolecular Interactions and Vibrational Modes in Hydroxybenzoic Acid Isomers using Terahertz Spectroscopy and Density Functional Theory Techniques

2021 ◽  
pp. 103950
Author(s):  
Shan Tu ◽  
Zhigang Wang ◽  
Wentao Zhang ◽  
Huapeng Xiao ◽  
Yulai She ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
Hydroxybenzoic Acid ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Weak Intermolecular Interactions

Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19672-19679 ◽  
Author(s):  
A. D. Squires ◽  
Adam J. Zaczek ◽  
R. A. Lewis ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Spectral Features ◽  
Thermal Contraction ◽  
Vibrational Modes ◽  
Functional Theory

New spectral features and anomalous shifting of vibrational modes of beta quinacridone are revealed, unusual thermal contraction the likely origin.

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.

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
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