Event submissions
Published
This submission belongs to the session E. Computational Chemistry of the event The 21st International Electronic Conference on Synthetic Organic Chemistry
Published date
03 Nov, 2017
Citation
Enrique M. Cabaleiro-Lago, Jorge A. Carrazana-García, Iván González-Veloso, Jesús Rodríguez-Otero, Complexes of fullerenes C₇₈ and Sc₃N@C₇₈ with concave receptors, in Proceedings of The 21st International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2017, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-21-04743
Share
Email
Facebook
Twitter
LinkedIn
Complexes of fullerenes C78 and Sc3N@C78 with concave receptors
'%3e%3cpath%20d='M12.6647%2010.9104C12.4176%2010.325%2012.0589%209.7933%2011.6088%209.34485C11.16%208.89511%2010.6283%208.53653%2010.0432%208.28891C10.038%208.28629%2010.0327%208.28498%2010.0275%208.28236C10.8437%207.69282%2011.3743%206.73252%2011.3743%205.64907C11.3743%203.85423%209.92005%202.40002%208.12522%202.40002C6.33038%202.40002%204.87618%203.85423%204.87618%205.64907C4.87618%206.73252%205.40677%207.69282%206.22296%208.28367C6.21772%208.28629%206.21248%208.2876%206.20724%208.29022C5.62031%208.53783%205.09365%208.89287%204.64167%209.34616C4.19192%209.79496%203.83334%2010.3266%203.58573%2010.9117C3.34247%2011.4846%203.21128%2012.0987%203.19925%2012.721C3.1989%2012.735%203.20135%2012.7489%203.20646%2012.7619C3.21157%2012.7749%203.21924%2012.7868%203.22901%2012.7968C3.23877%2012.8068%203.25045%2012.8148%203.26334%2012.8202C3.27623%2012.8256%203.29007%2012.8284%203.30406%2012.8284H4.09012C4.14776%2012.8284%204.19362%2012.7825%204.19493%2012.7262C4.22113%2011.7148%204.62726%2010.7676%205.34519%2010.0497C6.08802%209.30686%207.07452%208.89811%208.12522%208.89811C9.17592%208.89811%2010.1624%209.30686%2010.9052%2010.0497C11.6232%2010.7676%2012.0293%2011.7148%2012.0555%2012.7262C12.0568%2012.7839%2012.1027%2012.8284%2012.1603%2012.8284H12.9464C12.9604%2012.8284%2012.9742%2012.8256%2012.9871%2012.8202C13%2012.8148%2013.0117%2012.8068%2013.0214%2012.7968C13.0312%2012.7868%2013.0389%2012.7749%2013.044%2012.7619C13.0491%2012.7489%2013.0515%2012.735%2013.0512%2012.721C13.0381%2012.0947%2012.9084%2011.4856%2012.6647%2010.9104ZM8.12522%207.90243C7.52388%207.90243%206.95792%207.66793%206.53214%207.24215C6.10636%206.81636%205.87185%206.2504%205.87185%205.64907C5.87185%205.04773%206.10636%204.48177%206.53214%204.05599C6.95792%203.63021%207.52388%203.3957%208.12522%203.3957C8.72655%203.3957%209.29252%203.63021%209.7183%204.05599C10.1441%204.48177%2010.3786%205.04773%2010.3786%205.64907C10.3786%206.2504%2010.1441%206.81636%209.7183%207.24215C9.29252%207.66793%208.72655%207.90243%208.12522%207.90243Z'%20fill='%235D1EE1'/%3e%3c/g%3e%3c/svg%3e)
Enrique M. Cabaleiro-Lago 1
Jorge A. Carrazana-García 2
Iván González-Veloso 3
Jesús Rodríguez-Otero 3
1. Facultade de Ciencias (Dpto. de Química Física), Universidade de Santiago de Compostela, Campus de Lugo. Avda. Alfonso X El Sabio s/n 27002 Lugo, Galicia (Spain), Seychelles
2. Facultade de Ciencias (Dpto. de Química Física), Universidade de Santiago de Compostela, Campus de Lugo. Avda. Alfonso X El Sabio s/n 27002 Lugo, Galicia (Spain)
3. CIQUS and Facultade de Química (Dpto. de Química Física), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Galicia (Spain)
Abstract
A computational study is carried out regarding the characteristics of a set of fullerene complexes formed by the fullerene C78 and the endohedral fullerene Sc3N@C78 with a series of hosts of different nature, including corannulene, a zinc porphyrin and a chloro boron subphthalocyanine. The carbon cage is kept similar in these two fullerenes, so comparing the results obtained for their complexes will reveal the role of the endohedral cluster on modifying the characteristics of the fullerene and how it affects to the interaction.
Keywords
Intermolecular interactions
concave-convex interaction
π-π interaction
fullerenes
endohedral fullerenes
Manuscript
cabaleiro-lago-ecsoc21.pdf
Novel bithienyl-benzimidazoles: one-pot synthesis and optical and solvatochromic studies
Reactivity of functionalized thiosemicarbazone complexes towards phosphines