TY - JOUR
T1 - Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons
AU - Tsuji, Yuta
AU - Yoshizawa, Kazunari
N1 - Funding Information:
This work was supported by KAKENHI grant numbers JP24109014 and JP15K13710 from Japan Society for the Promotion of Science (JSPS) and the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT), the MEXT Projects of "Integrated Research Consortium on Chemical Sciences", "Cooperative Research Program of Network Joint Research Center for Materials and Devices", "Elements Strategy Initiative to Form Core Research Center", and JST-CREST JPMJCR15P5. The computation was mainly carried out using the computer facilities at Research Institute for Information Technology, Kyushu University.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/5/4
Y1 - 2017/5/4
N2 - The wave-particle duality of electrons gives rise to quantum interference (QI) in single molecular devices. A significant challenge to be addressed in molecular electronics is to further develop chemical intuition to understand and predict QI features. In this study, an orbital rule is markedly ameliorated so that it can capture the manifestation of QI not only in alternant hydrocarbons but also in nonalternant ones. The orbital-based prediction about the occurrence of QI in a nonalternant hydrocarbon shows good agreement with experimental results. A simple perturbation theoretic line of reasoning suggests that frontier orbital phase and splitting play a pivotal role in QI phenomena.
AB - The wave-particle duality of electrons gives rise to quantum interference (QI) in single molecular devices. A significant challenge to be addressed in molecular electronics is to further develop chemical intuition to understand and predict QI features. In this study, an orbital rule is markedly ameliorated so that it can capture the manifestation of QI not only in alternant hydrocarbons but also in nonalternant ones. The orbital-based prediction about the occurrence of QI in a nonalternant hydrocarbon shows good agreement with experimental results. A simple perturbation theoretic line of reasoning suggests that frontier orbital phase and splitting play a pivotal role in QI phenomena.
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U2 - 10.1021/acs.jpcc.7b02274
DO - 10.1021/acs.jpcc.7b02274
M3 - Article
AN - SCOPUS:85020182162
SN - 1932-7447
VL - 121
SP - 9621
EP - 9626
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 17
ER -