Abstract：
:Polyenic systems are involved in light perception of numerous living organisms. Although a π-conjugated backbone is a common feature of all polyenes, their photophysics may vary. We provide a comparative quantum mechanical study of low-lying S1 and S2 excited states in short (3-5 double bonds) symmetric all-trans linear polyenes and corresponding protonated Schiff bases. In our investigation, we use the well-established ab initio multireference CASPT2 approach and benchmark the efficient semiempirical OM2-MRCI approach against it. For all protonated Schiff bases, MS-CASPT2 results in two distinct S1 minima with inverted and noninverted bond length pattern, respectively. We find that OM2-MRCI is a computationally affordable and reliable alternative to MS-CASPT2 for investigations of polyenic systems, particularly when highly demanding calculations (e.g. excited-state dynamics) need to be performed.
journal_name
Photochem Photobioljournal_title
Photochemistry and photobiologyauthors
Dokukina I,Marian CM,Weingart Odoi
10.1111/php.12833subject
Has Abstractpub_date
2017-11-01 00:00:00pages
1345-1355issue
6eissn
0031-8655issn
1751-1097journal_volume
93pub_type
杂志文章abstract：:δ-Aminolevulinic acid (ALA)-induced porphyrin accumulation is widely used in the treatment of cancer, as photodynamic therapy. To clarify the mechanisms of the tumor-preferential accumulation of protoporphyrin, we examined the effect of the expression of heme-biosynthetic and -degradative enzymes on the ALA-induced ac...
journal_title：Photochemistry and photobiology
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pub_type： 杂志文章,评审
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journal_title：Photochemistry and photobiology
pub_type： 杂志文章
doi：10.1562/0031-8655(2001)073<0432:UEAUAC>2.0.CO;2
更新日期：2001-04-01 00:00:00
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journal_title：Photochemistry and photobiology
pub_type： 杂志文章
doi：10.1111/j.1751-1097.1992.tb02157.x
更新日期：1992-08-01 00:00:00
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pub_type： 杂志文章,评审
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更新日期：2000-09-01 00:00:00
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journal_title：Photochemistry and photobiology
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pub_type： 杂志文章
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更新日期：2012-03-01 00:00:00
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pub_type： 杂志文章
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更新日期：1987-07-01 00:00:00
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pub_type： 杂志文章
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更新日期：2009-01-01 00:00:00
