Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study
Ab initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8 -tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical soft...
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De Gruyter
1998-05-01
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| Series: | Pteridines |
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| Online Access: | https://doi.org/10.1515/pteridines.1998.9.2.85 |
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doaj-314a6f2dcbf743b98295f27708c5303d2021-09-05T14:00:00ZengDe GruyterPteridines0933-48072195-47201998-05-0192859010.1515/pteridines.1998.9.2.85Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical StudyReibnegger Gilbert0Horejsi Renate1Oettl Karl2Mlekusch Walter3Medizinisch-Chemisches Institut & Pregl-Laboratorium, Karl-Franzens-Universität, A-8010 Graz, AustriaMedizinisch-Chemisches Institut & Pregl-Laboratorium, Karl-Franzens-Universität, A-8010 Graz, AustriaMedizinisch-Chemisches Institut & Pregl-Laboratorium, Karl-Franzens-Universität, A-8010 Graz, AustriaMedizinisch-Chemisches Institut & Pregl-Laboratorium, Karl-Franzens-Universität, A-8010 Graz, AustriaAb initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8 -tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical software. The results demonstrate the profound changes in electronic properties among these structurally closely related compounds. Our contribution may serve as a basis for deeper insight into the molecular characteristics, also of other chemically or biologically important pterin derivatives of different oxidation state.https://doi.org/10.1515/pteridines.1998.9.2.85ab initioquantum chemistryvisualization |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Reibnegger Gilbert Horejsi Renate Oettl Karl Mlekusch Walter |
| spellingShingle |
Reibnegger Gilbert Horejsi Renate Oettl Karl Mlekusch Walter Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study Pteridines ab initio quantum chemistry visualization |
| author_facet |
Reibnegger Gilbert Horejsi Renate Oettl Karl Mlekusch Walter |
| author_sort |
Reibnegger Gilbert |
| title |
Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study |
| title_short |
Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study |
| title_full |
Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study |
| title_fullStr |
Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study |
| title_full_unstemmed |
Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study |
| title_sort |
electronic charge density and electrostatic potential of pterin, 7,8-dihydropterin and 5,6,7,8-tetrahydropterin - an ab initio quantum chemical study |
| publisher |
De Gruyter |
| series |
Pteridines |
| issn |
0933-4807 2195-4720 |
| publishDate |
1998-05-01 |
| description |
Ab initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8 -tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical software. The results demonstrate the profound changes in electronic properties among these structurally closely related compounds. Our contribution may serve as a basis for deeper insight into the molecular characteristics, also of other chemically or biologically important pterin derivatives of different oxidation state. |
| topic |
ab initio quantum chemistry visualization |
| url |
https://doi.org/10.1515/pteridines.1998.9.2.85 |
| work_keys_str_mv |
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