Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2736-8 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2736-8 | ||
| 245 | 0 | 0 | |a Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2 |h [Elektronische Daten] |c [Stefan Vogt-Geisse, Judy Wu, Paul Schleyer, Henry Schaefer III] |
| 520 | 3 | |a Natural bond orbital (NBO) analyses and dissected nucleus-independent chemical shifts (NICS π z z ) were computed to evaluate the bonding (bond type, electron occupation, hybridization) and aromatic character of the three lowest-lying Si2CH2 (1-Si, 2-Si, 3-Si) and Ge2CH2 (1-Ge, 2-Ge, 3-Ge) isomers. While their carbon C3H2 analogs favor classical alkene, allene, and alkyne type bonding, these Si and Ge derivatives are more polarizable and can favor "highly electron delocalized”? and "non-classical”? structures. The lowest energy Si 2CH2 and Ge 2CH2 isomers, 1-Si and 1-Ge, exhibit two sets of 3-center 2-electron (3c-2e) bonding; a π-3c-2e bond involving the heavy atoms (C-Si-Si and C-Ge-Ge), and a σ-3c-2e bond (Si-H-Si, Ge-H-Ge). Both 3-Si and 3-Ge exhibit π and σ-3c-2e bonding involving a planar tetracoordinated carbon (ptC) center. Despite their highly electron delocalized nature, all of the Si2CH2 and Ge2CH2 isomers considered display only modest two π electron aromatic character (NICS(0) π z z =--6.2 to -8.9 ppm, computed at the heavy atom ring center) compared to the cyclic-C 3H2 (-13.3 ppm). Graphical Abstract The three lowest Si2CH2 and Ge2CH2 isomers. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Main group chemistry |2 nationallicence | |
| 690 | 7 | |a Planar tetracoordinated carbon |2 nationallicence | |
| 690 | 7 | |a Natural bond orbital |2 nationallicence | |
| 690 | 7 | |a 3-center 2-electron bond |2 nationallicence | |
| 690 | 7 | |a Nuclear-independent chemical shift |2 nationallicence | |
| 690 | 7 | |a Aromaticity |2 nationallicence | |
| 690 | 7 | |a Electrostatic potential |2 nationallicence | |
| 700 | 1 | |a Vogt-Geisse |D Stefan |u Facultad de Química, Pontifícia Universidad Católica de Chile, Santiago, Chile |4 aut | |
| 700 | 1 | |a Wu |D Judy |u Center for Computational Quantum Chemistry, University of Georgia, 30602, Athens, GA, USA |4 aut | |
| 700 | 1 | |a Schleyer |D Paul |u Center for Computational Quantum Chemistry, University of Georgia, 30602, Athens, GA, USA |4 aut | |
| 700 | 1 | |a Schaefer III |D Henry |u Center for Computational Quantum Chemistry, University of Georgia, 30602, Athens, GA, USA |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-8 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2736-8 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2736-8 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vogt-Geisse |D Stefan |u Facultad de Química, Pontifícia Universidad Católica de Chile, Santiago, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wu |D Judy |u Center for Computational Quantum Chemistry, University of Georgia, 30602, Athens, GA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Schleyer |D Paul |u Center for Computational Quantum Chemistry, University of Georgia, 30602, Athens, GA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Schaefer III |D Henry |u Center for Computational Quantum Chemistry, University of Georgia, 30602, Athens, GA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-8 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | ||