X-ray Quality Geometries of Geodesic Polyarenes from Theoretical Calculations: What Levels of Theory Are Reliable?-Reference-Cited by-同舟云学术

X-ray Quality Geometries of Geodesic Polyarenes from Theoretical Calculations: What Levels of Theory Are Reliable?

Published:2005-06-02 Issue:14 Volume:70 Page:5713-5716
ISSN:0022-3263
Container-title:The Journal of Organic Chemistry
language:en
Short-container-title:J. Org. Chem.

Author:

Petrukhina Marina A.¹,Andreini Kristian W.¹,Mack James¹,Scott Lawrence T.¹

Affiliation:

1. Department of Chemistry, University at Albany, State University of New York, Albany, New York 12222-0100, Department of Chemistry, University of Cincinnati, PO Box 210172, Cincinnati, Ohio 45221-0172, and Department of Chemistry, Merkert Chemistry Center, Boston College, Chestnut Hill, Massachusetts 02167-3860 marina@albany.edu; lawrence.scott@bc.edu

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jo050233e

Reference20 articles.

1. Interstellar Chemistry: A Strategy for Detecting Polycyclic Aromatic Hydrocarbons in Space

2. The crystal and molecular structure of corannulene, C20H10

3. Geometry optimizations were performed using the programs packaged in Spartan ‘02 (Linux version, 2002; Wavefunction, Inc., Irvine, CA 92612), with the following exceptions: MM2 calculations were performed using the program in Chem-3D (v 5.0, 1999; CambridgeSoft Corp., Cambridge, MA 02140); MM3 and MMX calculations were performed using the program in PCModel (v 8.0 for Linux, 2002; Serena Software, Bloomington, IN 47402). Default termination thresholds were used in all cases.

4. Dibenzo[ghi,mno]fluoranthene

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