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 <front>
  <journal-meta>
   <journal-id journal-id-type="publisher-id">Russian Journal of Biological Physics and Chemisrty</journal-id>
   <journal-title-group>
    <journal-title xml:lang="en">Russian Journal of Biological Physics and Chemisrty</journal-title>
    <trans-title-group xml:lang="ru">
     <trans-title>АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ</trans-title>
    </trans-title-group>
   </journal-title-group>
   <issn publication-format="print">2499-9962</issn>
  </journal-meta>
  <article-meta>
   <article-id pub-id-type="publisher-id">55112</article-id>
   <article-id pub-id-type="doi">10.29039/rusjbpc.2022.0534</article-id>
   <article-categories>
    <subj-group subj-group-type="toc-heading" xml:lang="ru">
     <subject>Моделирование в биофизике</subject>
    </subj-group>
    <subj-group subj-group-type="toc-heading" xml:lang="en">
     <subject>Modelling in biophycis</subject>
    </subj-group>
    <subj-group>
     <subject>Моделирование в биофизике</subject>
    </subj-group>
   </article-categories>
   <title-group>
    <article-title xml:lang="en">TD-DFT STUDY OF TOLUIDINE BLUE O IN AQUEOUS SOLUTION: VIBRONIC TRANSITIONS AND ELECTRONIC PROPERTIES</article-title>
    <trans-title-group xml:lang="ru">
     <trans-title>TD-DFT STUDY OF TOLUIDINE BLUE O IN AQUEOUS SOLUTION: VIBRONIC TRANSITIONS AND ELECTRONIC PROPERTIES</trans-title>
    </trans-title-group>
   </title-group>
   <contrib-group content-type="authors">
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Костюков</surname>
       <given-names>В. В.</given-names>
      </name>
      <name xml:lang="en">
       <surname>Kostjukov</surname>
       <given-names>V. V.</given-names>
      </name>
     </name-alternatives>
     <email>Viktor_Kostukov@mail.ru</email>
     <bio xml:lang="ru">
      <p>доктор физико-математических наук;</p>
     </bio>
     <bio xml:lang="en">
      <p>doctor of physical and mathematical sciences;</p>
     </bio>
     <xref ref-type="aff" rid="aff-1"/>
    </contrib>
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Леонтьева</surname>
       <given-names>С. В.</given-names>
      </name>
      <name xml:lang="en">
       <surname>Leontieva</surname>
       <given-names>S. V.</given-names>
      </name>
     </name-alternatives>
     <email>tezidi@gmail.com</email>
     <xref ref-type="aff" rid="aff-2"/>
     <xref ref-type="aff" rid="aff-3"/>
    </contrib>
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Савченко</surname>
       <given-names>Е. В.</given-names>
      </name>
      <name xml:lang="en">
       <surname>Savchenko</surname>
       <given-names>E. V.</given-names>
      </name>
     </name-alternatives>
     <xref ref-type="aff" rid="aff-4"/>
    </contrib>
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Рыбакова</surname>
       <given-names>К. А.</given-names>
      </name>
      <name xml:lang="en">
       <surname>Rybakova</surname>
       <given-names>K. A.</given-names>
      </name>
     </name-alternatives>
     <xref ref-type="aff" rid="aff-5"/>
    </contrib>
    <contrib contrib-type="author">
     <name-alternatives>
      <name xml:lang="ru">
       <surname>Воронин</surname>
       <given-names>Д. П.</given-names>
      </name>
      <name xml:lang="en">
       <surname>Voronin</surname>
       <given-names>D. P.</given-names>
      </name>
     </name-alternatives>
     <xref ref-type="aff" rid="aff-6"/>
    </contrib>
   </contrib-group>
   <aff-alternatives id="aff-1">
    <aff>
     <institution xml:lang="ru">Севастопольский государственный университет</institution>
     <city>Севастополь</city>
     <country>Россия</country>
    </aff>
    <aff>
     <institution xml:lang="en">Sevastopol State University</institution>
     <city>Sevastopol</city>
     <country>Russian Federation</country>
    </aff>
   </aff-alternatives>
   <aff-alternatives id="aff-2">
    <aff>
     <institution xml:lang="ru">Черноморское высшее военно-морское ордена Красной Звезды училище имени П.С. Нахимова</institution>
     <city>Севастополь</city>
     <country>Россия</country>
    </aff>
    <aff>
     <institution xml:lang="en">Black Sea Higher Naval Orders of the Red Star School named after P.S. Nakhimov</institution>
     <city>Sevastopol</city>
     <country>Russian Federation</country>
    </aff>
   </aff-alternatives>
   <aff-alternatives id="aff-3">
    <aff>
     <institution xml:lang="ru">Севастопольский государственный университет</institution>
     <city>Севастополь</city>
     <country>Россия</country>
    </aff>
    <aff>
     <institution xml:lang="en">Sevastopol State University</institution>
     <city>Sevastopol</city>
     <country>Russian Federation</country>
    </aff>
   </aff-alternatives>
   <aff-alternatives id="aff-4">
    <aff>
     <institution xml:lang="ru">Севастопольский государственный университет</institution>
     <city>Севастополь</city>
     <country>Россия</country>
    </aff>
    <aff>
     <institution xml:lang="en">Sevastopol State University</institution>
     <city>Sevastopol</city>
     <country>Russian Federation</country>
    </aff>
   </aff-alternatives>
   <aff-alternatives id="aff-5">
    <aff>
     <institution xml:lang="ru">Севастопольский государственный университет</institution>
     <city>Севастополь</city>
     <country>Россия</country>
    </aff>
    <aff>
     <institution xml:lang="en">Sevastopol State University</institution>
     <city>Sevastopol</city>
     <country>Russian Federation</country>
    </aff>
   </aff-alternatives>
   <aff-alternatives id="aff-6">
    <aff>
     <institution xml:lang="ru">Севастопольский государственный университет</institution>
     <city>Севастополь</city>
     <country>Россия</country>
    </aff>
    <aff>
     <institution xml:lang="en">Sevastopol State University</institution>
     <city>Sevastopol</city>
     <country>Russian Federation</country>
    </aff>
   </aff-alternatives>
   <pub-date publication-format="print" date-type="pub" iso-8601-date="2022-09-28T20:22:29+03:00">
    <day>28</day>
    <month>09</month>
    <year>2022</year>
   </pub-date>
   <pub-date publication-format="electronic" date-type="pub" iso-8601-date="2022-09-28T20:22:29+03:00">
    <day>28</day>
    <month>09</month>
    <year>2022</year>
   </pub-date>
   <volume>7</volume>
   <issue>3</issue>
   <fpage>399</fpage>
   <lpage>407</lpage>
   <history>
    <date date-type="received" iso-8601-date="2022-09-20T20:22:29+03:00">
     <day>20</day>
     <month>09</month>
     <year>2022</year>
    </date>
    <date date-type="accepted" iso-8601-date="2022-09-20T20:22:29+03:00">
     <day>20</day>
     <month>09</month>
     <year>2022</year>
    </date>
   </history>
   <self-uri xlink:href="https://rusjbpc.ru/en/nauka/article/55112/view">https://rusjbpc.ru/en/nauka/article/55112/view</self-uri>
   <abstract xml:lang="ru">
    <p>The vibronic absorption spectrum of Toluidine blue O (TBO) dye in an aqueous solution was calculated using the time-dependent density functional theory (TD-DFT). The calculations were performed using all hybrid functionals supported by Gaussian16 software and 6-31++G(d,p) basis set with IEFPCM and SMD solvent models. The IEFPCM gave underestimated values of λmax in comparison with the experiment, what is a manifestation of the TD-DFT &quot;cyanine failure&quot;. However, the SMD made it possible to obtain good agreement between calculated and experimental spectra. The best fit was achieved using the X3LYP functional. The dipole moments and atomic charges of the ground and excited states of the TBO molecule were calculated. Photoexcitation leads to an increase in the dipole moment of the dye molecule. An insignificant photoinduced electron transfer was found in the central ring of the chromophore of the TBO molecule. Vibronic transitions play a significant role in the absorption spectrum of the dye.</p>
   </abstract>
   <trans-abstract xml:lang="en">
    <p>The vibronic absorption spectrum of Toluidine blue O (TBO) dye in an aqueous solution was calculated using the time-dependent density functional theory (TD-DFT). The calculations were performed using all hybrid functionals supported by Gaussian16 software and 6-31++G(d,p) basis set with IEFPCM and SMD solvent models. The IEFPCM gave underestimated values of λmax in comparison with the experiment, what is a manifestation of the TD-DFT &quot;cyanine failure&quot;. However, the SMD made it possible to obtain good agreement between calculated and experimental spectra. The best fit was achieved using the X3LYP functional. The dipole moments and atomic charges of the ground and excited states of the TBO molecule were calculated. Photoexcitation leads to an increase in the dipole moment of the dye molecule. An insignificant photoinduced electron transfer was found in the central ring of the chromophore of the TBO molecule. Vibronic transitions play a significant role in the absorption spectrum of the dye.</p>
   </trans-abstract>
   <kwd-group xml:lang="ru">
    <kwd>Toluidine blue O</kwd>
    <kwd>aqueous solution</kwd>
    <kwd>vibronic absorption spectrum</kwd>
    <kwd>time-dependent density functional theory</kwd>
    <kwd>electronic properties</kwd>
   </kwd-group>
   <kwd-group xml:lang="en">
    <kwd>Toluidine blue O</kwd>
    <kwd>aqueous solution</kwd>
    <kwd>vibronic absorption spectrum</kwd>
    <kwd>time-dependent density functional theory</kwd>
    <kwd>electronic properties</kwd>
   </kwd-group>
  </article-meta>
 </front>
 <body>
  <p></p>
 </body>
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