An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor
A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the diva...
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| Autor*in: |
Esrafili, Mehdi D [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2016 |
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| Rechteinformationen: |
Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Molecular physics - London : Taylor & Francis, 1958, 114(2016), 14, Seite 2115 |
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| Übergeordnetes Werk: |
volume:114 ; year:2016 ; number:14 ; pages:2115 |
| Links: |
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| DOI / URN: |
10.1080/00268976.2016.1185547 |
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| 245 | 1 | 3 | |a An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor |
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| 520 | |a A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the divalent C atom of the carbene can act as a Lewis base with the pnicogen atom Z of ZH 2 X. The pnicogen bond distances (Z-C) are in the range of 2.050-2.911 for these complexes. While the Z−X bonds are longer than the corresponding Z−C bonds in the X = Cl and Br complexes, most of the Z−X bonds are short enough to suggest that they should be considered as covalent bonds which have lost some degree of covalency. For a given Z, the ZH 2 Br forms the strongest complex, followed by ZH 2 Cl and ZH 2 F. On the other hand, the binding energy in the halogenated ZH 2 X complexes follows the reverse ranking expected based on the values of the σ-hole of the isolated ZH 2 X monomers. The nature of the pnicogen bond interaction in these complexes is analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital methods. According to QTAIM analysis, a partially covalent character can be attributed to the pnicogen bonds studied here. | ||
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10.1080/00268976.2016.1185547 doi PQ20161012 (DE-627)OLC1980210705 (DE-599)GBVOLC1980210705 (PRQ)i807-87075825f47ea33c89131759f38bea29542f1bc57891c6dc64f74e9b9c47dfa20 (KEY)0082863720160000114001402115abinitiostudyonthenatureofholeinteractionsinpnicog DE-627 ger DE-627 rakwb eng 570 530 DE-600 Esrafili, Mehdi D verfasserin aut An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the divalent C atom of the carbene can act as a Lewis base with the pnicogen atom Z of ZH 2 X. The pnicogen bond distances (Z-C) are in the range of 2.050-2.911 for these complexes. While the Z−X bonds are longer than the corresponding Z−C bonds in the X = Cl and Br complexes, most of the Z−X bonds are short enough to suggest that they should be considered as covalent bonds which have lost some degree of covalency. For a given Z, the ZH 2 Br forms the strongest complex, followed by ZH 2 Cl and ZH 2 F. On the other hand, the binding energy in the halogenated ZH 2 X complexes follows the reverse ranking expected based on the values of the σ-hole of the isolated ZH 2 X monomers. The nature of the pnicogen bond interaction in these complexes is analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital methods. According to QTAIM analysis, a partially covalent character can be attributed to the pnicogen bonds studied here. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 ab initio QTAIM Pnicogen bond carbene Mohammadian-Sabet, Fariba oth Vessally, Esmail oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 14, Seite 2115 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:14 pages:2115 http://dx.doi.org/10.1080/00268976.2016.1185547 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1185547 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 14 2115 |
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10.1080/00268976.2016.1185547 doi PQ20161012 (DE-627)OLC1980210705 (DE-599)GBVOLC1980210705 (PRQ)i807-87075825f47ea33c89131759f38bea29542f1bc57891c6dc64f74e9b9c47dfa20 (KEY)0082863720160000114001402115abinitiostudyonthenatureofholeinteractionsinpnicog DE-627 ger DE-627 rakwb eng 570 530 DE-600 Esrafili, Mehdi D verfasserin aut An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the divalent C atom of the carbene can act as a Lewis base with the pnicogen atom Z of ZH 2 X. The pnicogen bond distances (Z-C) are in the range of 2.050-2.911 for these complexes. While the Z−X bonds are longer than the corresponding Z−C bonds in the X = Cl and Br complexes, most of the Z−X bonds are short enough to suggest that they should be considered as covalent bonds which have lost some degree of covalency. For a given Z, the ZH 2 Br forms the strongest complex, followed by ZH 2 Cl and ZH 2 F. On the other hand, the binding energy in the halogenated ZH 2 X complexes follows the reverse ranking expected based on the values of the σ-hole of the isolated ZH 2 X monomers. The nature of the pnicogen bond interaction in these complexes is analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital methods. According to QTAIM analysis, a partially covalent character can be attributed to the pnicogen bonds studied here. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 ab initio QTAIM Pnicogen bond carbene Mohammadian-Sabet, Fariba oth Vessally, Esmail oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 14, Seite 2115 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:14 pages:2115 http://dx.doi.org/10.1080/00268976.2016.1185547 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1185547 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 14 2115 |
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10.1080/00268976.2016.1185547 doi PQ20161012 (DE-627)OLC1980210705 (DE-599)GBVOLC1980210705 (PRQ)i807-87075825f47ea33c89131759f38bea29542f1bc57891c6dc64f74e9b9c47dfa20 (KEY)0082863720160000114001402115abinitiostudyonthenatureofholeinteractionsinpnicog DE-627 ger DE-627 rakwb eng 570 530 DE-600 Esrafili, Mehdi D verfasserin aut An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the divalent C atom of the carbene can act as a Lewis base with the pnicogen atom Z of ZH 2 X. The pnicogen bond distances (Z-C) are in the range of 2.050-2.911 for these complexes. While the Z−X bonds are longer than the corresponding Z−C bonds in the X = Cl and Br complexes, most of the Z−X bonds are short enough to suggest that they should be considered as covalent bonds which have lost some degree of covalency. For a given Z, the ZH 2 Br forms the strongest complex, followed by ZH 2 Cl and ZH 2 F. On the other hand, the binding energy in the halogenated ZH 2 X complexes follows the reverse ranking expected based on the values of the σ-hole of the isolated ZH 2 X monomers. The nature of the pnicogen bond interaction in these complexes is analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital methods. According to QTAIM analysis, a partially covalent character can be attributed to the pnicogen bonds studied here. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 ab initio QTAIM Pnicogen bond carbene Mohammadian-Sabet, Fariba oth Vessally, Esmail oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 14, Seite 2115 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:14 pages:2115 http://dx.doi.org/10.1080/00268976.2016.1185547 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1185547 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 14 2115 |
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10.1080/00268976.2016.1185547 doi PQ20161012 (DE-627)OLC1980210705 (DE-599)GBVOLC1980210705 (PRQ)i807-87075825f47ea33c89131759f38bea29542f1bc57891c6dc64f74e9b9c47dfa20 (KEY)0082863720160000114001402115abinitiostudyonthenatureofholeinteractionsinpnicog DE-627 ger DE-627 rakwb eng 570 530 DE-600 Esrafili, Mehdi D verfasserin aut An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the divalent C atom of the carbene can act as a Lewis base with the pnicogen atom Z of ZH 2 X. The pnicogen bond distances (Z-C) are in the range of 2.050-2.911 for these complexes. While the Z−X bonds are longer than the corresponding Z−C bonds in the X = Cl and Br complexes, most of the Z−X bonds are short enough to suggest that they should be considered as covalent bonds which have lost some degree of covalency. For a given Z, the ZH 2 Br forms the strongest complex, followed by ZH 2 Cl and ZH 2 F. On the other hand, the binding energy in the halogenated ZH 2 X complexes follows the reverse ranking expected based on the values of the σ-hole of the isolated ZH 2 X monomers. The nature of the pnicogen bond interaction in these complexes is analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital methods. According to QTAIM analysis, a partially covalent character can be attributed to the pnicogen bonds studied here. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 ab initio QTAIM Pnicogen bond carbene Mohammadian-Sabet, Fariba oth Vessally, Esmail oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 14, Seite 2115 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:14 pages:2115 http://dx.doi.org/10.1080/00268976.2016.1185547 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1185547 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 14 2115 |
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Esrafili, Mehdi D |
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Esrafili, Mehdi D ddc 570 misc ab initio misc QTAIM misc Pnicogen bond misc carbene An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor |
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An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor |
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An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor |
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Esrafili, Mehdi D |
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ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor |
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An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor |
| abstract |
A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the divalent C atom of the carbene can act as a Lewis base with the pnicogen atom Z of ZH 2 X. The pnicogen bond distances (Z-C) are in the range of 2.050-2.911 for these complexes. While the Z−X bonds are longer than the corresponding Z−C bonds in the X = Cl and Br complexes, most of the Z−X bonds are short enough to suggest that they should be considered as covalent bonds which have lost some degree of covalency. For a given Z, the ZH 2 Br forms the strongest complex, followed by ZH 2 Cl and ZH 2 F. On the other hand, the binding energy in the halogenated ZH 2 X complexes follows the reverse ranking expected based on the values of the σ-hole of the isolated ZH 2 X monomers. The nature of the pnicogen bond interaction in these complexes is analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital methods. According to QTAIM analysis, a partially covalent character can be attributed to the pnicogen bonds studied here. |
| abstractGer |
A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the divalent C atom of the carbene can act as a Lewis base with the pnicogen atom Z of ZH 2 X. The pnicogen bond distances (Z-C) are in the range of 2.050-2.911 for these complexes. While the Z−X bonds are longer than the corresponding Z−C bonds in the X = Cl and Br complexes, most of the Z−X bonds are short enough to suggest that they should be considered as covalent bonds which have lost some degree of covalency. For a given Z, the ZH 2 Br forms the strongest complex, followed by ZH 2 Cl and ZH 2 F. On the other hand, the binding energy in the halogenated ZH 2 X complexes follows the reverse ranking expected based on the values of the σ-hole of the isolated ZH 2 X monomers. The nature of the pnicogen bond interaction in these complexes is analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital methods. According to QTAIM analysis, a partially covalent character can be attributed to the pnicogen bonds studied here. |
| abstract_unstemmed |
A theoretical study of the complexes formed between ZH 2 X (Z = P, As, Sb, Bi; X = F, Cl, Br, CN, NC, OH, NH 2 ) and an N-heterocyclic carbene (imidazol-2-ylidene) is carried out by means of ab initio calculations. According to molecular electrostatic potential analysis, it is inferred that the divalent C atom of the carbene can act as a Lewis base with the pnicogen atom Z of ZH 2 X. The pnicogen bond distances (Z-C) are in the range of 2.050-2.911 for these complexes. While the Z−X bonds are longer than the corresponding Z−C bonds in the X = Cl and Br complexes, most of the Z−X bonds are short enough to suggest that they should be considered as covalent bonds which have lost some degree of covalency. For a given Z, the ZH 2 Br forms the strongest complex, followed by ZH 2 Cl and ZH 2 F. On the other hand, the binding energy in the halogenated ZH 2 X complexes follows the reverse ranking expected based on the values of the σ-hole of the isolated ZH 2 X monomers. The nature of the pnicogen bond interaction in these complexes is analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital methods. According to QTAIM analysis, a partially covalent character can be attributed to the pnicogen bonds studied here. |
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| title_short |
An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor |
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http://dx.doi.org/10.1080/00268976.2016.1185547 http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1185547 |
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Mohammadian-Sabet, Fariba Vessally, Esmail |
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