A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine
The quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H2L) at the B3LYP/6-31G(d,p)/LANL2DZ(Sn) level of theory without any symmetry constraint. The harmonic vibrational frequencies were computed at th...
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| Format: | Article |
| Language: | English |
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De Gruyter
2016-08-01
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| Series: | Main Group Metal Chemistry |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/mgmc-2016-0009 |
| _version_ | 1831725074629001216 |
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| author | Pokharia Sandeep Joshi Rachana Pokharia Mamta Yadav Swatantra Kumar Mishra Hirdyesh |
| author_facet | Pokharia Sandeep Joshi Rachana Pokharia Mamta Yadav Swatantra Kumar Mishra Hirdyesh |
| author_sort | Pokharia Sandeep |
| collection | DOAJ |
| description | The quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H2L) at the B3LYP/6-31G(d,p)/LANL2DZ(Sn) level of theory without any symmetry constraint. The harmonic vibrational frequencies were computed at the same level of theory to find the true potential energy surface minima. The various geometrical and thermochemical parameters for the studied complex are obtained in the gas phase. The atomic charges at all the atoms were calculated using the Mulliken population analysis, the Hirshfeld population analysis, and the natural population analysis. The charge distribution within the studied complex is explained on the basis of molecular electrostatic potential maps, frontier molecular orbital analysis, and conceptual DFT-based reactivity (global and local) descriptors, using the finite difference approximation method. The nature of O-Sn, N-Sn, N→Sn, and C-Sn bonds is discussed in terms of the conceptual DFT-based reactivity descriptors. The structural analysis of the studied complex has been conducted in terms of the selected bond lengths and bond angles. The structural and the atomic charge analyses suggest a distorted trigonal bipyramidal arrangement consisting of negatively charged centers around the positively charged central Sn atom. |
| first_indexed | 2024-12-21T04:32:58Z |
| format | Article |
| id | doaj.art-fb8370d6617548d699638450f34b0a98 |
| institution | Directory Open Access Journal |
| issn | 0792-1241 2191-0219 |
| language | English |
| last_indexed | 2024-12-21T04:32:58Z |
| publishDate | 2016-08-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Main Group Metal Chemistry |
| spelling | doaj.art-fb8370d6617548d699638450f34b0a982022-12-21T19:15:54ZengDe GruyterMain Group Metal Chemistry0792-12412191-02192016-08-01393-4778610.1515/mgmc-2016-0009A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalaninePokharia Sandeep0Joshi Rachana1Pokharia Mamta2Yadav Swatantra Kumar3Mishra Hirdyesh4Organometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi 221005, IndiaOrganometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi 221005, IndiaOrganometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi 221005, IndiaPhysics Section, M.M.V., Banaras Hindu University, Varanasi 221005, IndiaPhysics Section, M.M.V., Banaras Hindu University, Varanasi 221005, IndiaThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H2L) at the B3LYP/6-31G(d,p)/LANL2DZ(Sn) level of theory without any symmetry constraint. The harmonic vibrational frequencies were computed at the same level of theory to find the true potential energy surface minima. The various geometrical and thermochemical parameters for the studied complex are obtained in the gas phase. The atomic charges at all the atoms were calculated using the Mulliken population analysis, the Hirshfeld population analysis, and the natural population analysis. The charge distribution within the studied complex is explained on the basis of molecular electrostatic potential maps, frontier molecular orbital analysis, and conceptual DFT-based reactivity (global and local) descriptors, using the finite difference approximation method. The nature of O-Sn, N-Sn, N→Sn, and C-Sn bonds is discussed in terms of the conceptual DFT-based reactivity descriptors. The structural analysis of the studied complex has been conducted in terms of the selected bond lengths and bond angles. The structural and the atomic charge analyses suggest a distorted trigonal bipyramidal arrangement consisting of negatively charged centers around the positively charged central Sn atom.https://doi.org/10.1515/mgmc-2016-0009conceptual dftdiphenyltin(iv)glycylphenylalanineorganotin(iv)reactivity descriptors |
| spellingShingle | Pokharia Sandeep Joshi Rachana Pokharia Mamta Yadav Swatantra Kumar Mishra Hirdyesh A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine Main Group Metal Chemistry conceptual dft diphenyltin(iv) glycylphenylalanine organotin(iv) reactivity descriptors |
| title | A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine |
| title_full | A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine |
| title_fullStr | A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine |
| title_full_unstemmed | A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine |
| title_short | A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine |
| title_sort | density functional theory insight into the structure and reactivity of diphenyltin iv derivative of glycylphenylalanine |
| topic | conceptual dft diphenyltin(iv) glycylphenylalanine organotin(iv) reactivity descriptors |
| url | https://doi.org/10.1515/mgmc-2016-0009 |
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