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Author(s) -
Rubin Yves,
Jarrosson Thibaut,
Wang GuanWu,
Bartberger Michael D.,
Houk K. N.,
Schick Georg,
Saunders Martin,
Cross R. James
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20010417)40:8<1321::aid-anie1321>3.0.co;2-y
Subject(s) - helium , helium atom , van der waals force , atomic physics , density functional theory , cover (algebra) , chemistry , physics , computational chemistry , quantum mechanics , molecule , mechanical engineering , engineering
The cover picture shows the process of hydrogen and helium insertion/expulsion which has been achieved for the first time with an open fullerene derivative (outlined in the background). The experimental activation barrier for helium decomplexation could be obtained and fully agrees with the calculated value (density functional theory). The barrier for H 2 complexation/decomplexation is interestingly almost double that of helium, as illustrated by the energy diagram shown in the foreground. This difference arises from the larger, elongated surface of H 2 undergoing greater van der Waals interaction at the transition state relative to that of helium, even though both atoms have the same radii. More about this process can be found in the article by Rubin, Houk, Saunders, Cross et al. on p. 1543 ff.