Towards a taxonomy of topology for polynuclear aromatic hydrocarbons: linking electronic and molecular structure-Reference-Cited by-同舟云学术

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Towards a taxonomy of topology for polynuclear aromatic hydrocarbons: linking electronic and molecular structure

Published:2017 Issue:41 Volume:19 Page:28458-28469
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Adkins Erin M.¹²³^ORCID,Miller J. Houston¹²³

Affiliation:

1. Department of Chemistry George Washington University 800 22nd St

2. Washington

3. USA

Abstract

Trends linking topology of PAH to their electronic properties are reported, evaluating how HOMO–LUMO gap depends on structure and size.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP06048C

Reference94 articles.

1. E. Clar and R.Schoental, Polycyclic hydrocarbons, Springer, 1964

2. High-temperature stabilities of hydrocarbons

3. Polycyclic Aromatic Hydrocarbons of Asphaltenes Analyzed by Molecular Orbital Calculations with Optical Spectroscopy

4. HOMO−LUMO Gap as an Index of Molecular Size and Structure for Polycyclic Aromatic Hydrocarbons (PAHs) and Asphaltenes: A Theoretical Study. I

5. Towards a comprehensive electronic database of polycyclic aromatic hydrocarbons and its application in constraining the identities of possible carriers of the diffuse interstellar bands

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