QT-AIM analysis of neutral pterin and its anionic and cationic forms
Quantum theory of atoms in molecules (QT-AIM) allows detailed insight into the electronic structure of molecules by analysis of the gradient vector field of the electronic density distribution function. First results of a QT-AIM analysis of neutral pterin as well as its anionic and cationic forms in...
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| Format: | Article |
| Language: | English |
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De Gruyter
2014-07-01
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| Series: | Pteridines |
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| Online Access: | https://doi.org/10.1515/pteridines-2014-0005 |
| _version_ | 1818580730133872640 |
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| author | Reibnegger Gilbert |
| author_facet | Reibnegger Gilbert |
| author_sort | Reibnegger Gilbert |
| collection | DOAJ |
| description | Quantum theory of atoms in molecules (QT-AIM) allows detailed insight into the electronic structure of molecules by analysis of the gradient vector field of the electronic density distribution function. First results of a QT-AIM analysis of neutral pterin as well as its anionic and cationic forms in aqueous solution are reported based on density functional theory using B3LYP/6–311+G(2d,p)//6–31G(d) level of theory. Besides reporting QT-AIM results of the atomic partial charges and bond orders of the molecules, their electron density functions, Laplacians and electrostatic potential functions are also shown. The results demonstrate the rather extensive delocalization of both negative and positive extra charges predominantly over the pyrimidine moiety of the pterin ring system and allow a precise quantitation of the effects of addition or elimination of a proton on the bonding structure. Quantum chemical techniques in combination with QT-AIM procedures are thus well-suited to describing the bonding structure as well as the major atomic and bonding features of neutral pterin and its cationic and anionic forms. Moreover, the data demonstrate that the chosen level of theory yields chemically reasonable results while not being computationally too expensive, thus providing a sound basis for further theoretical chemical work on pteridines. |
| first_indexed | 2024-12-16T07:22:14Z |
| format | Article |
| id | doaj.art-0792319ef83d4b808207224afe0a4e8f |
| institution | Directory Open Access Journal |
| issn | 0933-4807 2195-4720 |
| language | English |
| last_indexed | 2024-12-16T07:22:14Z |
| publishDate | 2014-07-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Pteridines |
| spelling | doaj.art-0792319ef83d4b808207224afe0a4e8f2022-12-21T22:39:36ZengDe GruyterPteridines0933-48072195-47202014-07-01252414810.1515/pteridines-2014-0005QT-AIM analysis of neutral pterin and its anionic and cationic formsReibnegger Gilbert0Institut für Physiologische Chemie, Zentrum für Physiologische Medizin, Medizinische Universität Graz, Harrachgasse 21/II, A-8010 Graz, AustriaQuantum theory of atoms in molecules (QT-AIM) allows detailed insight into the electronic structure of molecules by analysis of the gradient vector field of the electronic density distribution function. First results of a QT-AIM analysis of neutral pterin as well as its anionic and cationic forms in aqueous solution are reported based on density functional theory using B3LYP/6–311+G(2d,p)//6–31G(d) level of theory. Besides reporting QT-AIM results of the atomic partial charges and bond orders of the molecules, their electron density functions, Laplacians and electrostatic potential functions are also shown. The results demonstrate the rather extensive delocalization of both negative and positive extra charges predominantly over the pyrimidine moiety of the pterin ring system and allow a precise quantitation of the effects of addition or elimination of a proton on the bonding structure. Quantum chemical techniques in combination with QT-AIM procedures are thus well-suited to describing the bonding structure as well as the major atomic and bonding features of neutral pterin and its cationic and anionic forms. Moreover, the data demonstrate that the chosen level of theory yields chemically reasonable results while not being computationally too expensive, thus providing a sound basis for further theoretical chemical work on pteridines.https://doi.org/10.1515/pteridines-2014-0005atoms in moleculesdensity functional theoryelectronic structure |
| spellingShingle | Reibnegger Gilbert QT-AIM analysis of neutral pterin and its anionic and cationic forms Pteridines atoms in molecules density functional theory electronic structure |
| title | QT-AIM analysis of neutral pterin and its anionic and cationic forms |
| title_full | QT-AIM analysis of neutral pterin and its anionic and cationic forms |
| title_fullStr | QT-AIM analysis of neutral pterin and its anionic and cationic forms |
| title_full_unstemmed | QT-AIM analysis of neutral pterin and its anionic and cationic forms |
| title_short | QT-AIM analysis of neutral pterin and its anionic and cationic forms |
| title_sort | qt aim analysis of neutral pterin and its anionic and cationic forms |
| topic | atoms in molecules density functional theory electronic structure |
| url | https://doi.org/10.1515/pteridines-2014-0005 |
| work_keys_str_mv | AT reibneggergilbert qtaimanalysisofneutralpterinanditsanionicandcationicforms |