A theoretical study of weak interactions in phenylenediamine homodimer clusters-Reference-Cited by-同舟云学术

A theoretical study of weak interactions in phenylenediamine homodimer clusters

Published:2016 Issue:42 Volume:18 Page:29249-29257
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yuan Chengqian¹²³⁴⁵,Wu Haiming¹²³⁴⁵,Jia Meiye¹²³⁴⁵,Su Peifeng⁶⁷⁸⁹¹⁰,Luo Zhixun¹²³⁴⁵,Yao Jiannian¹²³⁴⁵

Affiliation:

1. Beijing National Laboratory for Molecular Sciences (BNLMS)

2. CAS Key Laboratory of Photochemistry

3. State Key Laboratory for Structural Chemistry of Unstable and Stable Species

4. Institute of Chemistry

5. Chinese Academy of Sciences

6. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry

7. and College of Chemistry and Chemical Engineering

8. Xiamen University

9. Xiamen

10. China

Abstract

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP04922B

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1. Role of Intermolecular Forces in Defining Material Properties of Protein Nanofibrils

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5. Density Functional Theory Based Study of Molecular Interactions, Recognition, Engineering, and Quantum Transport in π Molecular Systems

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