On the photoisomerization coordinate of tetraphenylethylene

Piotr Piotrowiak

doi:10.1016/0009-2614(95)00592-R

On the photoisomerization coordinate of tetraphenylethylene

Piotr Piotrowiak

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

7 Scopus citations

Abstract

The existence of two energetically distinct minima on the biradicaloid triplet state surface of tetraphenylethylene (TPE) was detected via AM1 and 3-21G^* UHF ab initio calculations. The interconversion between the minima proceeds through a large amplitude rotation of the interlocking phenyl rings. The importance of the presence of two excited state minima and the possibility of conformational trapping are discussed in context of the recent spectroscopic and opto-calorimetric measurements on TPE. The most favorable pathway for the combined cis-trans photoisomerization and enantiomerization of TPE is postulated.

Original language	English (US)
Pages (from-to)	387-392
Number of pages	6
Journal	Chemical Physics Letters
Volume	241
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(95)00592-R
State	Published - Jul 28 1995
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/0009-2614(95)00592-R

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@article{63008baef9b845229e0194e33ed45f39,

title = "On the photoisomerization coordinate of tetraphenylethylene",

abstract = "The existence of two energetically distinct minima on the biradicaloid triplet state surface of tetraphenylethylene (TPE) was detected via AM1 and 3-21G* UHF ab initio calculations. The interconversion between the minima proceeds through a large amplitude rotation of the interlocking phenyl rings. The importance of the presence of two excited state minima and the possibility of conformational trapping are discussed in context of the recent spectroscopic and opto-calorimetric measurements on TPE. The most favorable pathway for the combined cis-trans photoisomerization and enantiomerization of TPE is postulated.",

author = "Piotr Piotrowiak",

note = "Funding Information: The support of this work by the Office of Basic Energy Sciences, Division of Chemical Science, United States Department of Energy, under grant No. FG-05-92-ER14310 is gratefully acknowledged. The author thanks Dr. Matthew Zimmt, Dr. David Waldeck and Dr. Kurt Mislow for helpful discussions.",

year = "1995",

month = jul,

day = "28",

doi = "10.1016/0009-2614(95)00592-R",

language = "English (US)",

volume = "241",

pages = "387--392",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4",

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T1 - On the photoisomerization coordinate of tetraphenylethylene

AU - Piotrowiak, Piotr

N1 - Funding Information: The support of this work by the Office of Basic Energy Sciences, Division of Chemical Science, United States Department of Energy, under grant No. FG-05-92-ER14310 is gratefully acknowledged. The author thanks Dr. Matthew Zimmt, Dr. David Waldeck and Dr. Kurt Mislow for helpful discussions.

PY - 1995/7/28

Y1 - 1995/7/28

N2 - The existence of two energetically distinct minima on the biradicaloid triplet state surface of tetraphenylethylene (TPE) was detected via AM1 and 3-21G* UHF ab initio calculations. The interconversion between the minima proceeds through a large amplitude rotation of the interlocking phenyl rings. The importance of the presence of two excited state minima and the possibility of conformational trapping are discussed in context of the recent spectroscopic and opto-calorimetric measurements on TPE. The most favorable pathway for the combined cis-trans photoisomerization and enantiomerization of TPE is postulated.

AB - The existence of two energetically distinct minima on the biradicaloid triplet state surface of tetraphenylethylene (TPE) was detected via AM1 and 3-21G* UHF ab initio calculations. The interconversion between the minima proceeds through a large amplitude rotation of the interlocking phenyl rings. The importance of the presence of two excited state minima and the possibility of conformational trapping are discussed in context of the recent spectroscopic and opto-calorimetric measurements on TPE. The most favorable pathway for the combined cis-trans photoisomerization and enantiomerization of TPE is postulated.

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U2 - 10.1016/0009-2614(95)00592-R

DO - 10.1016/0009-2614(95)00592-R

M3 - Article

AN - SCOPUS:0000605362

SN - 0009-2614

VL - 241

SP - 387

EP - 392

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4

ER -

On the photoisomerization coordinate of tetraphenylethylene

Abstract

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