The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation
Using ab initio methods of quantum chemistry the structure and spectral properties for molecular complexes, which were formed by monomer of phenilon С-2 chain, including some intra- and intermolecular hydrogen bonding effects as well as electrostatic interactions with evaluation of their contributio...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Oles Honchar Dnipropetrovsk National University
2017-11-01
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| Series: | Vìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ |
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| Online Access: | http://chemistry.dnu.dp.ua/article/view/081702 |
| _version_ | 1811300150063136768 |
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| author | Andrey V. Tokar Olga P. Chigvintseva |
| author_facet | Andrey V. Tokar Olga P. Chigvintseva |
| author_sort | Andrey V. Tokar |
| collection | DOAJ |
| description | Using ab initio methods of quantum chemistry the structure and spectral properties for molecular complexes, which were formed by monomer of phenilon С-2 chain, including some intra- and intermolecular hydrogen bonding effects as well as electrostatic interactions with evaluation of their contributions in total stabilization energy, have been investigated at natural bond orbitals theory. It is shown, that the overlapping of n1,2(O)→ σ*(NН) type with energies 15.4 and 9.5 kJ/mol, which correspond to the strong hydrogen bonding between amide groups, is a main direction for co-operating of some area for structural fragments of macromolecules. The proposed theoretical models are validated in reflection of spectral and energetic parameters for investigating system. |
| first_indexed | 2024-04-13T06:47:00Z |
| format | Article |
| id | doaj.art-e0c6804a4442488d8a71819820f816af |
| institution | Directory Open Access Journal |
| issn | 2306-871X 2313-4984 |
| language | English |
| last_indexed | 2024-04-13T06:47:00Z |
| publishDate | 2017-11-01 |
| publisher | Oles Honchar Dnipropetrovsk National University |
| record_format | Article |
| series | Vìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ |
| spelling | doaj.art-e0c6804a4442488d8a71819820f816af2022-12-22T02:57:32ZengOles Honchar Dnipropetrovsk National UniversityVìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ2306-871X2313-49842017-11-0125191410.15421/081702081702The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretationAndrey V. Tokar0Olga P. Chigvintseva1Dnipropetrovsk State University of Agriculture and Economics, S. Efremov Str., 25, Dnipro 49600Dnipropetrovsk State University of Agriculture and Economics, S. Efremov Str., 25, Dnipro 49600Using ab initio methods of quantum chemistry the structure and spectral properties for molecular complexes, which were formed by monomer of phenilon С-2 chain, including some intra- and intermolecular hydrogen bonding effects as well as electrostatic interactions with evaluation of their contributions in total stabilization energy, have been investigated at natural bond orbitals theory. It is shown, that the overlapping of n1,2(O)→ σ*(NН) type with energies 15.4 and 9.5 kJ/mol, which correspond to the strong hydrogen bonding between amide groups, is a main direction for co-operating of some area for structural fragments of macromolecules. The proposed theoretical models are validated in reflection of spectral and energetic parameters for investigating system.http://chemistry.dnu.dp.ua/article/view/081702ab initio calculation, atomic charge, stabilization energy E(2), basis sets superposition error, scale factor, vibrational spectrum, hydrogen bond |
| spellingShingle | Andrey V. Tokar Olga P. Chigvintseva The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation Vìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ ab initio calculation, atomic charge, stabilization energy E(2), basis sets superposition error, scale factor, vibrational spectrum, hydrogen bond |
| title | The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation |
| title_full | The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation |
| title_fullStr | The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation |
| title_full_unstemmed | The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation |
| title_short | The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation |
| title_sort | hydrogen bonding effects in structural analysis of phenilon c 2 the quantum chemical interpretation |
| topic | ab initio calculation, atomic charge, stabilization energy E(2), basis sets superposition error, scale factor, vibrational spectrum, hydrogen bond |
| url | http://chemistry.dnu.dp.ua/article/view/081702 |
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