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Title: Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

Abstract

An extended ALMO-EDA scheme to analyze substituent effects on frontier orbitals of conjugated molecules.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]
  1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, USA
  2. Department of Chemistry and Biochemistry, University of Oklahoma, Norman, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1472197
Grant/Contract Number:  
SC0011297
Resource Type:
Journal Article: Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 9 Journal Issue: 45; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Mao, Yuezhi, Head-Gordon, Martin, and Shao, Yihan. Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. United Kingdom: N. p., 2018. Web. doi:10.1039/C8SC02990C.
Mao, Yuezhi, Head-Gordon, Martin, & Shao, Yihan. Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. United Kingdom. doi:10.1039/C8SC02990C.
Mao, Yuezhi, Head-Gordon, Martin, and Shao, Yihan. Wed . "Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis". United Kingdom. doi:10.1039/C8SC02990C.
@article{osti_1472197,
title = {Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis},
author = {Mao, Yuezhi and Head-Gordon, Martin and Shao, Yihan},
abstractNote = {An extended ALMO-EDA scheme to analyze substituent effects on frontier orbitals of conjugated molecules.},
doi = {10.1039/C8SC02990C},
journal = {Chemical Science},
number = 45,
volume = 9,
place = {United Kingdom},
year = {Wed Nov 21 00:00:00 EST 2018},
month = {Wed Nov 21 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1039/C8SC02990C

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