Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors

Chao Peng Hu; Yu Yu Liu; Ling Hai Xie; Jie Wei Li; Ya Ru Li; Qiang Tai; Ming Dong Yi; Wei Huang

doi:10.1016/j.cplett.2013.05.036

Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors

Chao Peng Hu, Yu Yu Liu, Ling Hai Xie, Jie Wei Li, Ya Ru Li, Qiang Tai, Ming Dong Yi, Wei Huang

Nanjing University of Posts and Telecommunications

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

The structural substitution effects of different intramolecular π-stacking molecules at 9-position of diarylfluorenes were analyzed. Ground (excited-state) geometric conformations were optimized at B97-D/TZVP (TD-B97D/6-31+G^*) level and their intramolecular π-π interactions were investigated by non-covalent interactions (NCI) theory. UV-vis and photoluminescence (PL) spectra were obtained on the optimized structures at TD-B97D/TZVP level. The results show that the strong π-π interactions mainly focus on the middle area of substituent groups, whereas the outer is the weak π-π interactions. The π-π stacking interactions have different effect on the HOMOs and LUMOs in the diarylfluorenes and diaryldiazafluorenes, resulting in the distinct optical properties.

Original language	English
Pages (from-to)	150-155
Number of pages	6
Journal	Chemical Physics Letters
Volume	578
DOIs	https://doi.org/10.1016/j.cplett.2013.05.036
State	Published - 18 Jul 2013
Externally published	Yes

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10.1016/j.cplett.2013.05.036

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title = "Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors",

abstract = "The structural substitution effects of different intramolecular π-stacking molecules at 9-position of diarylfluorenes were analyzed. Ground (excited-state) geometric conformations were optimized at B97-D/TZVP (TD-B97D/6-31+G*) level and their intramolecular π-π interactions were investigated by non-covalent interactions (NCI) theory. UV-vis and photoluminescence (PL) spectra were obtained on the optimized structures at TD-B97D/TZVP level. The results show that the strong π-π interactions mainly focus on the middle area of substituent groups, whereas the outer is the weak π-π interactions. The π-π stacking interactions have different effect on the HOMOs and LUMOs in the diarylfluorenes and diaryldiazafluorenes, resulting in the distinct optical properties.",

author = "Hu, {Chao Peng} and Liu, {Yu Yu} and Xie, {Ling Hai} and Li, {Jie Wei} and Li, {Ya Ru} and Qiang Tai and Yi, {Ming Dong} and Wei Huang",

year = "2013",

month = jul,

day = "18",

doi = "10.1016/j.cplett.2013.05.036",

language = "英语",

volume = "578",

pages = "150--155",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors

AU - Hu, Chao Peng

AU - Liu, Yu Yu

AU - Xie, Ling Hai

AU - Li, Jie Wei

AU - Li, Ya Ru

AU - Tai, Qiang

AU - Yi, Ming Dong

AU - Huang, Wei

PY - 2013/7/18

Y1 - 2013/7/18

N2 - The structural substitution effects of different intramolecular π-stacking molecules at 9-position of diarylfluorenes were analyzed. Ground (excited-state) geometric conformations were optimized at B97-D/TZVP (TD-B97D/6-31+G*) level and their intramolecular π-π interactions were investigated by non-covalent interactions (NCI) theory. UV-vis and photoluminescence (PL) spectra were obtained on the optimized structures at TD-B97D/TZVP level. The results show that the strong π-π interactions mainly focus on the middle area of substituent groups, whereas the outer is the weak π-π interactions. The π-π stacking interactions have different effect on the HOMOs and LUMOs in the diarylfluorenes and diaryldiazafluorenes, resulting in the distinct optical properties.

AB - The structural substitution effects of different intramolecular π-stacking molecules at 9-position of diarylfluorenes were analyzed. Ground (excited-state) geometric conformations were optimized at B97-D/TZVP (TD-B97D/6-31+G*) level and their intramolecular π-π interactions were investigated by non-covalent interactions (NCI) theory. UV-vis and photoluminescence (PL) spectra were obtained on the optimized structures at TD-B97D/TZVP level. The results show that the strong π-π interactions mainly focus on the middle area of substituent groups, whereas the outer is the weak π-π interactions. The π-π stacking interactions have different effect on the HOMOs and LUMOs in the diarylfluorenes and diaryldiazafluorenes, resulting in the distinct optical properties.

UR - http://www.scopus.com/inward/record.url?scp=84879989730&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2013.05.036

DO - 10.1016/j.cplett.2013.05.036

M3 - 文章

AN - SCOPUS:84879989730

SN - 0009-2614

VL - 578

SP - 150

EP - 155

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors

Abstract

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