Complexation of Sm3+ and pamidronate: A DFT study
We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protona...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Arabieh, Masoud [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2015transfer abstract |
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| Schlagwörter: |
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| Umfang: |
10 |
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| Übergeordnetes Werk: |
Enthalten in: Lack of integrated solutions hinders environmental recovery in China - 2013transfer abstract, Beijing |
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| Übergeordnetes Werk: |
volume:33 ; year:2015 ; number:3 ; pages:310-319 ; extent:10 |
| Links: |
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| DOI / URN: |
10.1016/S1002-0721(14)60419-1 |
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ELV029172780 |
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| 520 | |a We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. | ||
| 520 | |a We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. | ||
| 650 | 7 | |a samarium |2 Elsevier | |
| 650 | 7 | |a solvent effects |2 Elsevier | |
| 650 | 7 | |a radiopharmaceutical |2 Elsevier | |
| 650 | 7 | |a bisphosphonates |2 Elsevier | |
| 650 | 7 | |a rare earths |2 Elsevier | |
| 700 | 1 | |a Khodabandeh, Mohammad Hassan |4 oth | |
| 700 | 1 | |a Karimi-Jafari, Mohammad Hossein |4 oth | |
| 700 | 1 | |a Platas-Iglesias, Carlos |4 oth | |
| 700 | 1 | |a Zare, Karim |4 oth | |
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10.1016/S1002-0721(14)60419-1 doi GBVA2015017000026.pica (DE-627)ELV029172780 (ELSEVIER)S1002-0721(14)60419-1 DE-627 ger DE-627 rakwb eng 610 610 DE-600 690 VZ 610 VZ 44.85 bkl Arabieh, Masoud verfasserin aut Complexation of Sm3+ and pamidronate: A DFT study 2015transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. samarium Elsevier solvent effects Elsevier radiopharmaceutical Elsevier bisphosphonates Elsevier rare earths Elsevier Khodabandeh, Mohammad Hassan oth Karimi-Jafari, Mohammad Hossein oth Platas-Iglesias, Carlos oth Zare, Karim oth Enthalten in Elsevier Lack of integrated solutions hinders environmental recovery in China 2013transfer abstract Beijing (DE-627)ELV011726873 volume:33 year:2015 number:3 pages:310-319 extent:10 https://doi.org/10.1016/S1002-0721(14)60419-1 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 44.85 Kardiologie Angiologie VZ AR 33 2015 3 310-319 10 045F 610 |
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10.1016/S1002-0721(14)60419-1 doi GBVA2015017000026.pica (DE-627)ELV029172780 (ELSEVIER)S1002-0721(14)60419-1 DE-627 ger DE-627 rakwb eng 610 610 DE-600 690 VZ 610 VZ 44.85 bkl Arabieh, Masoud verfasserin aut Complexation of Sm3+ and pamidronate: A DFT study 2015transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. samarium Elsevier solvent effects Elsevier radiopharmaceutical Elsevier bisphosphonates Elsevier rare earths Elsevier Khodabandeh, Mohammad Hassan oth Karimi-Jafari, Mohammad Hossein oth Platas-Iglesias, Carlos oth Zare, Karim oth Enthalten in Elsevier Lack of integrated solutions hinders environmental recovery in China 2013transfer abstract Beijing (DE-627)ELV011726873 volume:33 year:2015 number:3 pages:310-319 extent:10 https://doi.org/10.1016/S1002-0721(14)60419-1 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 44.85 Kardiologie Angiologie VZ AR 33 2015 3 310-319 10 045F 610 |
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10.1016/S1002-0721(14)60419-1 doi GBVA2015017000026.pica (DE-627)ELV029172780 (ELSEVIER)S1002-0721(14)60419-1 DE-627 ger DE-627 rakwb eng 610 610 DE-600 690 VZ 610 VZ 44.85 bkl Arabieh, Masoud verfasserin aut Complexation of Sm3+ and pamidronate: A DFT study 2015transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. samarium Elsevier solvent effects Elsevier radiopharmaceutical Elsevier bisphosphonates Elsevier rare earths Elsevier Khodabandeh, Mohammad Hassan oth Karimi-Jafari, Mohammad Hossein oth Platas-Iglesias, Carlos oth Zare, Karim oth Enthalten in Elsevier Lack of integrated solutions hinders environmental recovery in China 2013transfer abstract Beijing (DE-627)ELV011726873 volume:33 year:2015 number:3 pages:310-319 extent:10 https://doi.org/10.1016/S1002-0721(14)60419-1 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 44.85 Kardiologie Angiologie VZ AR 33 2015 3 310-319 10 045F 610 |
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10.1016/S1002-0721(14)60419-1 doi GBVA2015017000026.pica (DE-627)ELV029172780 (ELSEVIER)S1002-0721(14)60419-1 DE-627 ger DE-627 rakwb eng 610 610 DE-600 690 VZ 610 VZ 44.85 bkl Arabieh, Masoud verfasserin aut Complexation of Sm3+ and pamidronate: A DFT study 2015transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. samarium Elsevier solvent effects Elsevier radiopharmaceutical Elsevier bisphosphonates Elsevier rare earths Elsevier Khodabandeh, Mohammad Hassan oth Karimi-Jafari, Mohammad Hossein oth Platas-Iglesias, Carlos oth Zare, Karim oth Enthalten in Elsevier Lack of integrated solutions hinders environmental recovery in China 2013transfer abstract Beijing (DE-627)ELV011726873 volume:33 year:2015 number:3 pages:310-319 extent:10 https://doi.org/10.1016/S1002-0721(14)60419-1 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 44.85 Kardiologie Angiologie VZ AR 33 2015 3 310-319 10 045F 610 |
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10.1016/S1002-0721(14)60419-1 doi GBVA2015017000026.pica (DE-627)ELV029172780 (ELSEVIER)S1002-0721(14)60419-1 DE-627 ger DE-627 rakwb eng 610 610 DE-600 690 VZ 610 VZ 44.85 bkl Arabieh, Masoud verfasserin aut Complexation of Sm3+ and pamidronate: A DFT study 2015transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. samarium Elsevier solvent effects Elsevier radiopharmaceutical Elsevier bisphosphonates Elsevier rare earths Elsevier Khodabandeh, Mohammad Hassan oth Karimi-Jafari, Mohammad Hossein oth Platas-Iglesias, Carlos oth Zare, Karim oth Enthalten in Elsevier Lack of integrated solutions hinders environmental recovery in China 2013transfer abstract Beijing (DE-627)ELV011726873 volume:33 year:2015 number:3 pages:310-319 extent:10 https://doi.org/10.1016/S1002-0721(14)60419-1 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 44.85 Kardiologie Angiologie VZ AR 33 2015 3 310-319 10 045F 610 |
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Enthalten in Lack of integrated solutions hinders environmental recovery in China Beijing volume:33 year:2015 number:3 pages:310-319 extent:10 |
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Arabieh, Masoud @@aut@@ Khodabandeh, Mohammad Hassan @@oth@@ Karimi-Jafari, Mohammad Hossein @@oth@@ Platas-Iglesias, Carlos @@oth@@ Zare, Karim @@oth@@ |
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According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. 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The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. 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Complexation of Sm3+ and pamidronate: A DFT study |
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We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. |
| abstractGer |
We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. |
| abstract_unstemmed |
We reported a quantum mechanical study of the complexes formed between Sm3+ and the bisphosphonate ligand pamidronate in aqueous solution. According to available experimental pK a values pamidronate was expected to exist in aqueous solution, at physiologically relevant pH, in its di- and tri-protonated forms (denoted by H3L and H2L). The most stable structures of the ligands and Sm3+ complexes were found by using a detailed analysis of the conformational space with semiempirical and DFT methods. The results showed that both H2L and H3L bisphosphonates acted as a tridentate ligands in their complexes with Sm3+. The addition of explicit water molecules to the coordination sphere of the metal not only gave different coordination numbers for H2L and H3L complexes (CN=9 and 10), but also provided different trends in stabilization energies. The results highlighted the importance of considering not only an explicit first coordination shell, but also a second hydration shell, for an adequate description of this type of complexes in aqueous solution. |
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