DOI: 10.1021/jo0107251. Overcrowding Motifs in Large PAHs. An ab Initio Study

Overcrowding Motifs in Large PAHs. An ab Initio Study

10.1021/jo0107251

Crossref journal-article

American Chemical Society (ACS)

The Journal of Organic Chemistry (316)

Bibliography

Pogodin, S., & Agranat, I. (2001). Overcrowding Motifs in Large PAHs. An ab Initio Study. The Journal of Organic Chemistry, 67(1), 265â270.

Authors 2

Sergey Pogodin (first)
Israel Agranat (additional)

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In view of the lack ofC2symmetry in the X-ray molecular structures of3and7an attempt was made to calculate theC1global minimum conformations of these LPAHs. The B3LYP/STO-3G and B3LYP/6-31G* optimizations of3and7yieldedC1conformations characterized by slightly higher total energies than the respectiveC2conformations (ETot(C1-3) −ETot(C2-3) = 0.039 kJ/mol,ETot(C1-7) −ETot(C2-7) = 0.040 kJ/mol at B3LYP/6-31G*), while the geometries of the respectiveC1andC2conformations were essentially identical.

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 12:45 a.m.)
Deposited	3 years, 10 months ago (Oct. 8, 2021, 5:42 a.m.)
Indexed	3 months, 3 weeks ago (May 9, 2025, 12:06 p.m.)
Issued	23 years, 8 months ago (Dec. 6, 2001)
Published	23 years, 8 months ago (Dec. 6, 2001)
Published Online	23 years, 8 months ago (Dec. 6, 2001)
Published Print	23 years, 8 months ago (Jan. 1, 2002)

Funders 0

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BibTeX

@article{Pogodin_2001, title={Overcrowding Motifs in Large PAHs. An ab Initio Study}, volume={67}, ISSN={1520-6904}, url={http://dx.doi.org/10.1021/jo0107251}, DOI={10.1021/jo0107251}, number={1}, journal={The Journal of Organic Chemistry}, publisher={American Chemical Society (ACS)}, author={Pogodin, Sergey and Agranat, Israel}, year={2001}, month=dec, pages={265–270} }

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      "unstructured": "In view of the lack ofC2symmetry in the X-ray molecular structures of3and7an attempt was made to calculate theC1global minimum conformations of these LPAHs. The B3LYP/STO-3G and B3LYP/6-31G* optimizations of3and7yieldedC1conformations characterized by slightly higher total energies than the respectiveC2conformations (ETot(C1-3) \u2212ETot(C2-3) = 0.039 kJ/mol,ETot(C1-7) \u2212ETot(C2-7) = 0.040 kJ/mol at B3LYP/6-31G*), while the geometries of the respectiveC1andC2conformations were essentially identical."
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