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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="ru"><front><journal-meta><journal-id journal-id-type="publisher-id">zhps</journal-id><journal-title-group><journal-title xml:lang="ru">Журнал прикладной спектроскопии</journal-title><trans-title-group xml:lang="en"><trans-title>Zhurnal Prikladnoii Spektroskopii</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">0514-7506</issn><publisher><publisher-name>B. I. Stepanov Institute of Physics of the National Academy of Sciences</publisher-name></publisher></journal-meta><article-meta><article-id custom-type="elpub" pub-id-type="custom">zhps-681</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>АННОТАЦИИ АНГЛОЯЗЫЧНЫХ СТАТЕЙ</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>ABSTRACTS ENGLISH-LANGUAGE ARTICLES</subject></subj-group></article-categories><title-group><article-title>СПЕКТРОСКОПИЧЕСКАЯ ХАРАКТЕРИЗАЦИЯ, ПОВЕРХНОСТЬ ХИРШФЕЛЬДА, РАСЧЕТЫ МЕТОДАМИ DFT И TD-DFT трет-БУТИЛФЕНЭТИЛКАРБАМАТА И 1,1-ДИМЕТИЛ-3-ФЕНЭТИЛМОЧЕВИНЫ</article-title><trans-title-group xml:lang="en"><trans-title>SPECTROSCOPIC CHARACTERIZATION, HIRSHFELD SURFACE, DFT, AND TD-DFT OF tert-BUTYL PHENETHYLCARBAMATE AND 1,1-DIMETHYL-3-PHENETHYLUREA</trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Alshammari</surname><given-names>M. B.</given-names></name><name name-style="western" xml:lang="en"><surname>Alshammari</surname><given-names>M. B.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Аль-Хардж 11942</p></bio><bio xml:lang="en"><p>Al-Kharj 11942</p></bio><email xlink:type="simple">m.alshammari@psau.edu.sa</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Anouar</surname><given-names>E. H.</given-names></name><name name-style="western" xml:lang="en"><surname>Anouar</surname><given-names>E. H.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Аль-Хардж 11942</p></bio><bio xml:lang="en"><p>Al-Kharj 11942</p></bio><email xlink:type="simple">anouarelhassane@yahoo.fr</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>El-Hiti</surname><given-names>G. A.</given-names></name><name name-style="western" xml:lang="en"><surname>El-Hiti</surname><given-names>G. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>10219, Эр-Рияд 11433</p></bio><bio xml:lang="en"><p>P.O. Box 10219, Riyadh 11433</p></bio><email xlink:type="simple">gelhiti@ksu.edu.sa</email><xref ref-type="aff" rid="aff-2"/></contrib></contrib-group><aff-alternatives id="aff-1"><aff xml:lang="ru"><institution>Колледж естественных и гуманитарных наук в Аль-Харже, Университет принца Саттама Ибн Абдель Азиза</institution></aff><aff xml:lang="en"><institution>Department of Chemistry, College of Science and Humanities Studies in Al-Kharj, Prince Sattam Bin Abdulaziz University</institution></aff></aff-alternatives><aff-alternatives id="aff-2"><aff xml:lang="ru"><institution>Колледж прикладных медицинских наук, Университет короля Сауда</institution></aff><aff xml:lang="en"><institution>Cornea Research Chair, Department of Optometry, College of Applied Medical Sciences, King Saud University</institution></aff></aff-alternatives><pub-date pub-type="collection"><year>2020</year></pub-date><pub-date pub-type="epub"><day>17</day><month>09</month><year>2020</year></pub-date><volume>87</volume><issue>4</issue><elocation-id>678(1)-678(9)</elocation-id><permissions><copyright-statement>Copyright &amp;#x00A9; Alshammari M.B., Anouar E.H., El-Hiti G.A., 2020</copyright-statement><copyright-year>2020</copyright-year><copyright-holder xml:lang="ru">Alshammari M.B., Anouar E.H., El-Hiti G.A.</copyright-holder><copyright-holder xml:lang="en">Alshammari M.B., Anouar E.H., El-Hiti G.A.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://zhps.ejournal.by/jour/article/view/681">https://zhps.ejournal.by/jour/article/view/681</self-uri><abstract/><trans-abstract xml:lang="en"/><kwd-group xml:lang="ru"><kwd>нестационарная теория функционала плотности</kwd><kwd>ядерный магнитный резонанс</kwd><kwd>конформационный анализ</kwd><kwd>трет-бутилфенэтилкарбамат</kwd><kwd>1</kwd><kwd>1-диметил-3-фенэтилмочевина</kwd></kwd-group><kwd-group xml:lang="en"><kwd>time-dependent density functional theory</kwd><kwd>nuclear magnetic resonance</kwd><kwd>conformational analysis</kwd><kwd>tert-butylphenethylcarbamate</kwd><kwd>1</kwd><kwd>1-dimethyl-3-phenethylurea</kwd></kwd-group><funding-group><funding-statement xml:lang="en">The authors extend their appreciation to the College of Science and Humanities Studies Research Centre and Deanship of Scientific Research at Prince Sattam bin Abdulaziz University for the funding of this research.</funding-statement></funding-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">M. Krátký, M. Volková, E. Novotná, E. Trejtnar, J. Stolaříková, J. Vinšová, Bioorg. Med. Chem., 22, 4073–4082 (2014).</mixed-citation><mixed-citation xml:lang="en">M. Krátký, M. Volková, E. Novotná, E. Trejtnar, J. Stolaříková, J. Vinšová, Bioorg. Med. Chem., 22, 4073–4082 (2014).</mixed-citation></citation-alternatives></ref><ref id="cit2"><label>2</label><citation-alternatives><mixed-citation xml:lang="ru">Y. Yang, A. Voak, S. R. Wilkinson, L. Hu, Bioorg. Med. Chem. Lett., 22, 6583–6586 (2012).</mixed-citation><mixed-citation xml:lang="en">Y. Yang, A. Voak, S. R. Wilkinson, L. Hu, Bioorg. Med. Chem. Lett., 22, 6583–6586 (2012).</mixed-citation></citation-alternatives></ref><ref id="cit3"><label>3</label><citation-alternatives><mixed-citation xml:lang="ru">A. Blaser, B. D. Palmer, H. S. Sutherland, I. Kmentova, S. G. Franzblau, B. Wan, Y. Wang, Z. Ma, A. M. Thompson, W. A. Denny, J. Med. Chem., 55, 312–326 (2012).</mixed-citation><mixed-citation xml:lang="en">A. Blaser, B. D. Palmer, H. S. Sutherland, I. Kmentova, S. G. Franzblau, B. Wan, Y. Wang, Z. Ma, A. M. Thompson, W. A. Denny, J. Med. Chem., 55, 312–326 (2012).</mixed-citation></citation-alternatives></ref><ref id="cit4"><label>4</label><citation-alternatives><mixed-citation xml:lang="ru">B. Kocyigit-Kaymakcioglu, A. O. Celen, N. Tabanca, A. Ali, S. I. Khan, I. A. Khan, D. E. Wedge, Molecules, 18, 3562–3576 (2013).</mixed-citation><mixed-citation xml:lang="en">B. Kocyigit-Kaymakcioglu, A. O. Celen, N. Tabanca, A. Ali, S. I. Khan, I. A. Khan, D. E. Wedge, Molecules, 18, 3562–3576 (2013).</mixed-citation></citation-alternatives></ref><ref id="cit5"><label>5</label><citation-alternatives><mixed-citation xml:lang="ru">A. A. Wilson, A. Garcia, S. Houle, O. Sadovski, N. Vasdev, Chem. Eur. J., 17, 259–264 (2011).</mixed-citation><mixed-citation xml:lang="en">A. A. Wilson, A. Garcia, S. Houle, O. Sadovski, N. Vasdev, Chem. Eur. J., 17, 259–264 (2011).</mixed-citation></citation-alternatives></ref><ref id="cit6"><label>6</label><citation-alternatives><mixed-citation xml:lang="ru">G. B. af Gennäs, L. Mologni, S. Ahmed, M. Rajaratnam, O. Marin, N. Lindholm, M. Viltadi, C. Gambacorti-Passerini, L. Scapozza, J. Yli-Kauhaluoma, Chem. Med. Chem., 6, 1680–1692 (2011).</mixed-citation><mixed-citation xml:lang="en">G. B. af Gennäs, L. Mologni, S. Ahmed, M. Rajaratnam, O. Marin, N. Lindholm, M. Viltadi, C. Gambacorti-Passerini, L. Scapozza, J. Yli-Kauhaluoma, Chem. Med. Chem., 6, 1680–1692 (2011).</mixed-citation></citation-alternatives></ref><ref id="cit7"><label>7</label><citation-alternatives><mixed-citation xml:lang="ru">T. S. Ibrahim, S. R. Tala, S. A. El-Feky, Z. K. Abdel-Samii, A. R. Katritzky, Synlett, 22, 2013–2016 (2011).</mixed-citation><mixed-citation xml:lang="en">T. S. Ibrahim, S. R. Tala, S. A. El-Feky, Z. K. Abdel-Samii, A. R. Katritzky, Synlett, 22, 2013–2016 (2011).</mixed-citation></citation-alternatives></ref><ref id="cit8"><label>8</label><citation-alternatives><mixed-citation xml:lang="ru">H.-G. Lee, M.-J. Kim, S.-E. Park, J.-J. Kim, S.-G. Lee, Y.-J. Yoon, Synlett, 2809–2814 (2009).</mixed-citation><mixed-citation xml:lang="en">H.-G. Lee, M.-J. Kim, S.-E. Park, J.-J. Kim, S.-G. Lee, Y.-J. Yoon, Synlett, 2809–2814 (2009).</mixed-citation></citation-alternatives></ref><ref id="cit9"><label>9</label><citation-alternatives><mixed-citation xml:lang="ru">S. Caddick, D. B. Judd, A. K. de K. Lewis, M. T. Reich, M. R. V. Williams, Tetrahedron, 59, 5417–5423 (2003).</mixed-citation><mixed-citation xml:lang="en">S. Caddick, D. B. Judd, A. K. de K. Lewis, M. T. Reich, M. R. V. Williams, Tetrahedron, 59, 5417–5423 (2003).</mixed-citation></citation-alternatives></ref><ref id="cit10"><label>10</label><citation-alternatives><mixed-citation xml:lang="ru">H. Lebel, O. Leogane, Org. Lett., 8, 5717–5720 (2006).</mixed-citation><mixed-citation xml:lang="en">H. Lebel, O. Leogane, Org. Lett., 8, 5717–5720 (2006).</mixed-citation></citation-alternatives></ref><ref id="cit11"><label>11</label><citation-alternatives><mixed-citation xml:lang="ru">A. Porzelle, M. D. Woodrow, N. C. O. Tomkinson, Synlett, 5, 798–802 (2009).</mixed-citation><mixed-citation xml:lang="en">A. Porzelle, M. D. Woodrow, N. C. O. Tomkinson, Synlett, 5, 798–802 (2009).</mixed-citation></citation-alternatives></ref><ref id="cit12"><label>12</label><citation-alternatives><mixed-citation xml:lang="ru">E. Artuso, I. Degani, R. Fochi, C. Magistris, Synthesis, 22, 3497–3506 (2007).</mixed-citation><mixed-citation xml:lang="en">E. Artuso, I. Degani, R. Fochi, C. Magistris, Synthesis, 22, 3497–3506 (2007).</mixed-citation></citation-alternatives></ref><ref id="cit13"><label>13</label><citation-alternatives><mixed-citation xml:lang="ru">T. Mizuno, T. Nakai, M. Mihara, Synthesis, 15, 2492–2496 (2009).</mixed-citation><mixed-citation xml:lang="en">T. Mizuno, T. Nakai, M. Mihara, Synthesis, 15, 2492–2496 (2009).</mixed-citation></citation-alternatives></ref><ref id="cit14"><label>14</label><citation-alternatives><mixed-citation xml:lang="ru">K. Thalluri, S. R. Manne, D. Dev, B. Mandal, J. Org. Chem., 79, 3765–3775 (2014).</mixed-citation><mixed-citation xml:lang="en">K. Thalluri, S. R. Manne, D. Dev, B. Mandal, J. Org. Chem., 79, 3765–3775 (2014).</mixed-citation></citation-alternatives></ref><ref id="cit15"><label>15</label><citation-alternatives><mixed-citation xml:lang="ru">K. Smith, G. A. El-Hiti, M. B. Alshammari, Synthesis, 46, 394–402 (2014).</mixed-citation><mixed-citation xml:lang="en">K. Smith, G. A. El-Hiti, M. B. Alshammari, Synthesis, 46, 394–402 (2014).</mixed-citation></citation-alternatives></ref><ref id="cit16"><label>16</label><citation-alternatives><mixed-citation xml:lang="ru">K. Smith, G. A. El-Hiti, M. B. Alshammari, A. Fekri, Synthesis, 45, 3426–3434 (2013).</mixed-citation><mixed-citation xml:lang="en">K. Smith, G. A. El-Hiti, M. B. Alshammari, A. Fekri, Synthesis, 45, 3426–3434 (2013).</mixed-citation></citation-alternatives></ref><ref id="cit17"><label>17</label><citation-alternatives><mixed-citation xml:lang="ru">K. Smith, G. A. El-Hiti, M. B. Alshammari, Synthesis, 44, 2013–2022 (2012).</mixed-citation><mixed-citation xml:lang="en">K. Smith, G. A. El-Hiti, M. B. Alshammari, Synthesis, 44, 2013–2022 (2012).</mixed-citation></citation-alternatives></ref><ref id="cit18"><label>18</label><citation-alternatives><mixed-citation xml:lang="ru">K. Smith, G. A. El-Hiti, M. B. Alshammari, J. Org. Chem., 77, 11210–11215 (2012).</mixed-citation><mixed-citation xml:lang="en">K. Smith, G. A. El-Hiti, M. B. Alshammari, J. Org. Chem., 77, 11210–11215 (2012).</mixed-citation></citation-alternatives></ref><ref id="cit19"><label>19</label><citation-alternatives><mixed-citation xml:lang="ru">K. Smith, G. A. El-Hiti, A. S. Hegazy, Synthesis, 8, 1371–1380 (2010).</mixed-citation><mixed-citation xml:lang="en">K. Smith, G. A. El-Hiti, A. S. Hegazy, Synthesis, 8, 1371–1380 (2010).</mixed-citation></citation-alternatives></ref><ref id="cit20"><label>20</label><citation-alternatives><mixed-citation xml:lang="ru">K. Smith, G. A. El-Hiti, A. P. Shukla, J. Chem. Soc., Perkin Trans., 1, 2305–2313 (1999).</mixed-citation><mixed-citation xml:lang="en">K. Smith, G. A. El-Hiti, A. P. Shukla, J. Chem. Soc., Perkin Trans., 1, 2305–2313 (1999).</mixed-citation></citation-alternatives></ref><ref id="cit21"><label>21</label><citation-alternatives><mixed-citation xml:lang="ru">J. Gauss, Chem. Phys. Lett., 191, 614–620 (1992).</mixed-citation><mixed-citation xml:lang="en">J. Gauss, Chem. Phys. Lett., 191, 614–620 (1992).</mixed-citation></citation-alternatives></ref><ref id="cit22"><label>22</label><citation-alternatives><mixed-citation xml:lang="ru">J. Gauss, J. Chem. Phys., 99, 3629–3643 (1993).</mixed-citation><mixed-citation xml:lang="en">J. Gauss, J. Chem. Phys., 99, 3629–3643 (1993).</mixed-citation></citation-alternatives></ref><ref id="cit23"><label>23</label><citation-alternatives><mixed-citation xml:lang="ru">J. Gauss, Ber. Bunsenges. Phys. Chem., 99, 1001–1008 (1995).</mixed-citation><mixed-citation xml:lang="en">J. Gauss, Ber. Bunsenges. Phys. Chem., 99, 1001–1008 (1995).</mixed-citation></citation-alternatives></ref><ref id="cit24"><label>24</label><citation-alternatives><mixed-citation xml:lang="ru">K. L. Bak, A. E. Hansen, K. Ruud, T. Helgaker, J. Olsen, P. Jørgensen, Theor. Chim. Acta, 90 441–458 (1995).</mixed-citation><mixed-citation xml:lang="en">K. L. Bak, A. E. Hansen, K. Ruud, T. Helgaker, J. Olsen, P. Jørgensen, Theor. Chim. Acta, 90 441–458 (1995).</mixed-citation></citation-alternatives></ref><ref id="cit25"><label>25</label><citation-alternatives><mixed-citation xml:lang="ru">R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett., 256, 454–464 (1996).</mixed-citation><mixed-citation xml:lang="en">R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett., 256, 454–464 (1996).</mixed-citation></citation-alternatives></ref><ref id="cit26"><label>26</label><citation-alternatives><mixed-citation xml:lang="ru">M. E. Casida, C. Jamorski, K. C. Casida, D. R. Salahub, J. Chem. Phys., 108, 4439–4449 (1998).</mixed-citation><mixed-citation xml:lang="en">M. E. Casida, C. Jamorski, K. C. Casida, D. R. Salahub, J. Chem. Phys., 108, 4439–4449 (1998).</mixed-citation></citation-alternatives></ref><ref id="cit27"><label>27</label><citation-alternatives><mixed-citation xml:lang="ru">F. Furche, R. Ahlrichs, J. Chem. Phys., 117, 7433–7447 (2002).</mixed-citation><mixed-citation xml:lang="en">F. Furche, R. Ahlrichs, J. Chem. Phys., 117, 7433–7447 (2002).</mixed-citation></citation-alternatives></ref><ref id="cit28"><label>28</label><citation-alternatives><mixed-citation xml:lang="ru">A. D. Quartarolo, N. Russo, J. Chem. Theory Comput., 7, 1073–1081 (2011).</mixed-citation><mixed-citation xml:lang="en">A. D. Quartarolo, N. Russo, J. Chem. Theory Comput., 7, 1073–1081 (2011).</mixed-citation></citation-alternatives></ref><ref id="cit29"><label>29</label><citation-alternatives><mixed-citation xml:lang="ru">F. F. Ramos Sousa, A. D. Quartarolo, E. Sicilia, N. Russo, J. Phys. Chem. B, 116, 10816–10823 (2012).</mixed-citation><mixed-citation xml:lang="en">F. F. Ramos Sousa, A. D. Quartarolo, E. Sicilia, N. Russo, J. Phys. Chem. B, 116, 10816–10823 (2012).</mixed-citation></citation-alternatives></ref><ref id="cit30"><label>30</label><citation-alternatives><mixed-citation xml:lang="ru">M. E. Alberto, B. C. De Simone, G. Mazzone, A. D. Quartarolo, N. Russo, J. Chem. Theory Comput., 10, 4006–4013 (2014).</mixed-citation><mixed-citation xml:lang="en">M. E. Alberto, B. C. De Simone, G. Mazzone, A. D. Quartarolo, N. Russo, J. Chem. Theory Comput., 10, 4006–4013 (2014).</mixed-citation></citation-alternatives></ref><ref id="cit31"><label>31</label><citation-alternatives><mixed-citation xml:lang="ru">M. E. Alberto, G. Mazzone, A. D. Quartarolo, F. F. R. Sousa, E. Sicilia, N. Russo, J. Comput. Chem., 35, 2107–2113 (2014).</mixed-citation><mixed-citation xml:lang="en">M. E. Alberto, G. Mazzone, A. D. Quartarolo, F. F. R. Sousa, E. Sicilia, N. Russo, J. Comput. Chem., 35, 2107–2113 (2014).</mixed-citation></citation-alternatives></ref><ref id="cit32"><label>32</label><citation-alternatives><mixed-citation xml:lang="ru">G. Mazzone, N. Russo, E. Sicilia, Can. J. Chem., 91, 902–906 (2013).</mixed-citation><mixed-citation xml:lang="en">G. Mazzone, N. Russo, E. Sicilia, Can. J. Chem., 91, 902–906 (2013).</mixed-citation></citation-alternatives></ref><ref id="cit33"><label>33</label><citation-alternatives><mixed-citation xml:lang="ru">D. Jacquemin, E. A. Perpète, G. E. Scuseria, I. Ciofini, C. Adamo, J. Chem. Theory Comput., 4, 123–135 (2008).</mixed-citation><mixed-citation xml:lang="en">D. Jacquemin, E. A. Perpète, G. E. Scuseria, I. Ciofini, C. Adamo, J. Chem. Theory Comput., 4, 123–135 (2008).</mixed-citation></citation-alternatives></ref><ref id="cit34"><label>34</label><citation-alternatives><mixed-citation xml:lang="ru">D. Jacquemin, J. Preat, M. Charlot, V. Wathelet, J.-M. André, E. A. Perpetè, J. Chem. Phys., 121, 1736–1743 (2004).</mixed-citation><mixed-citation xml:lang="en">D. Jacquemin, J. Preat, M. Charlot, V. Wathelet, J.-M. André, E. A. Perpetè, J. Chem. Phys., 121, 1736–1743 (2004).</mixed-citation></citation-alternatives></ref><ref id="cit35"><label>35</label><citation-alternatives><mixed-citation xml:lang="ru">D. Jacquemin, J. Preat, V. Wathelet, M. Fontaine, E. A. Perpetè, J. Am. Chem. Soc., 128, 2072–2083 (2006).</mixed-citation><mixed-citation xml:lang="en">D. Jacquemin, J. Preat, V. Wathelet, M. Fontaine, E. A. Perpetè, J. Am. Chem. Soc., 128, 2072–2083 (2006).</mixed-citation></citation-alternatives></ref><ref id="cit36"><label>36</label><citation-alternatives><mixed-citation xml:lang="ru">D. Jacquemin, V. Wathelet, J. Preat, E. A. Perpète, Spectrochim. Acta A, 67, 334–341 (2007).</mixed-citation><mixed-citation xml:lang="en">D. Jacquemin, V. Wathelet, J. Preat, E. A. Perpète, Spectrochim. Acta A, 67, 334–341 (2007).</mixed-citation></citation-alternatives></ref><ref id="cit37"><label>37</label><citation-alternatives><mixed-citation xml:lang="ru">J. N. Woodford, Chem. Phys. Lett., 410, 182–187 (2005).</mixed-citation><mixed-citation xml:lang="en">J. N. Woodford, Chem. Phys. Lett., 410, 182–187 (2005).</mixed-citation></citation-alternatives></ref><ref id="cit38"><label>38</label><citation-alternatives><mixed-citation xml:lang="ru">E. H. Anouar, J. Gierschner, J.-L. Duroux, P. Trouillas, Food Chem., 131, 79–89 (2012).</mixed-citation><mixed-citation xml:lang="en">E. H. Anouar, J. Gierschner, J.-L. Duroux, P. Trouillas, Food Chem., 131, 79–89 (2012).</mixed-citation></citation-alternatives></ref><ref id="cit39"><label>39</label><citation-alternatives><mixed-citation xml:lang="ru">D. Lumpi, E. Horkel, F. Plasser, H. Lischka, J. Fröhlich, Chem. Phys. Chem., 14, 1016–1024 (2013).</mixed-citation><mixed-citation xml:lang="en">D. Lumpi, E. Horkel, F. Plasser, H. Lischka, J. Fröhlich, Chem. Phys. Chem., 14, 1016–1024 (2013).</mixed-citation></citation-alternatives></ref><ref id="cit40"><label>40</label><citation-alternatives><mixed-citation xml:lang="ru">K. Wolinski, J. F. Hinton, P. Pulay, J. Am. Chem. Soc., 112, 8251–8260 (1990).</mixed-citation><mixed-citation xml:lang="en">K. Wolinski, J. F. Hinton, P. Pulay, J. Am. Chem. Soc., 112, 8251–8260 (1990).</mixed-citation></citation-alternatives></ref><ref id="cit41"><label>41</label><citation-alternatives><mixed-citation xml:lang="ru">J. R. Cheeseman, G. W. Trucks, T. A. Keith, M. J. Frisch, J. Chem. Phys., 104, 5497–5509 (1996).</mixed-citation><mixed-citation xml:lang="en">J. R. Cheeseman, G. W. Trucks, T. A. Keith, M. J. Frisch, J. Chem. Phys., 104, 5497–5509 (1996).</mixed-citation></citation-alternatives></ref><ref id="cit42"><label>42</label><citation-alternatives><mixed-citation xml:lang="ru">A. D. Becke, J. Chem. Phys., 98, 5648–5652 (1993).</mixed-citation><mixed-citation xml:lang="en">A. D. Becke, J. Chem. Phys., 98, 5648–5652 (1993).</mixed-citation></citation-alternatives></ref><ref id="cit43"><label>43</label><citation-alternatives><mixed-citation xml:lang="ru">G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone, J. Chem. Phys., 124, 094107 (2006).</mixed-citation><mixed-citation xml:lang="en">G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone, J. Chem. Phys., 124, 094107 (2006).</mixed-citation></citation-alternatives></ref><ref id="cit44"><label>44</label><citation-alternatives><mixed-citation xml:lang="ru">J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev., 105, 2999–3094 (2005).</mixed-citation><mixed-citation xml:lang="en">J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev., 105, 2999–3094 (2005).</mixed-citation></citation-alternatives></ref><ref id="cit45"><label>45</label><citation-alternatives><mixed-citation xml:lang="ru">D. Jacquemin, V. Wathelet, E. A. Perpète, C. Adamo, J. Chem. Theory Comput., 5, 2420–2435 (2009).</mixed-citation><mixed-citation xml:lang="en">D. Jacquemin, V. Wathelet, E. A. Perpète, C. Adamo, J. Chem. Theory Comput., 5, 2420–2435 (2009).</mixed-citation></citation-alternatives></ref><ref id="cit46"><label>46</label><citation-alternatives><mixed-citation xml:lang="ru">X. Liu, J. M. Cole, K. S. Low, J. Phys. Chem. C, 117, 14731–14741 (2013).</mixed-citation><mixed-citation xml:lang="en">X. Liu, J. M. Cole, K. S. Low, J. Phys. Chem. C, 117, 14731–14741 (2013).</mixed-citation></citation-alternatives></ref><ref id="cit47"><label>47</label><citation-alternatives><mixed-citation xml:lang="ru">R. Improta, V. Barone, G. Scalmani, M. J. Frisch, J. Chem. Phys., 125, 054103 (2006).</mixed-citation><mixed-citation xml:lang="en">R. Improta, V. Barone, G. Scalmani, M. J. Frisch, J. Chem. Phys., 125, 054103 (2006).</mixed-citation></citation-alternatives></ref><ref id="cit48"><label>48</label><citation-alternatives><mixed-citation xml:lang="ru">R. Improta, G. Scalmani, M. J. Frisch, V. Barone, J. Chem. Phys., 127, 074504 (2007).</mixed-citation><mixed-citation xml:lang="en">R. Improta, G. Scalmani, M. J. Frisch, V. Barone, J. Chem. Phys., 127, 074504 (2007).</mixed-citation></citation-alternatives></ref><ref id="cit49"><label>49</label><citation-alternatives><mixed-citation xml:lang="ru">M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. WilliamsYoung, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, D. J. Fox, Gaussian 09, Revision A.1, Gaussian, Wallingford CT (2009).</mixed-citation><mixed-citation xml:lang="en">M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. WilliamsYoung, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, D. J. Fox, Gaussian 09, Revision A.1, Gaussian, Wallingford CT (2009).</mixed-citation></citation-alternatives></ref><ref id="cit50"><label>50</label><citation-alternatives><mixed-citation xml:lang="ru">R. M. Silverstein, F. X. Webster, D. J. Kiemle, D. L. Bryce, Spectrometric Identification of Organic Compounds, John Wiley &amp; Sons, New York (2015).</mixed-citation><mixed-citation xml:lang="en">R. M. Silverstein, F. X. Webster, D. J. Kiemle, D. L. Bryce, Spectrometric Identification of Organic Compounds, John Wiley &amp; Sons, New York (2015).</mixed-citation></citation-alternatives></ref></ref-list><fn-group><fn fn-type="conflict"><p>The authors declare that there are no conflicts of interest present.</p></fn></fn-group></back></article>
