Data for: Conformational rearrangements in n-alkanes encapsulated within capsular self-assembly of capped carbon nanotubes
Description
Here, we provide the obtained values of several important geometric and energetic parameters associated with freely moving as well as encapsulated n-alkanes and developed capsular assembly of CNTs. Further, step-wise calculations performed for obtaining cross-correlation between fractional change in trans-conformations and associated entropic changes in encapsulated n-alkanes are also reported. Geometric parameters include dimensions of capped CNTs (length and diameter), %trans fractions in n-alkanes, end carbon separations in n-alkanes, volume of n-alkanes, before and after association solvent accessible surface areas of solutes (CNT-alkane), surface area of n-alkanes, length of capsular assembly, volume of capsular assembly, %volume occupancy by guest inside capsular assembly. Energetic parameters reported include dihedral energy per dihedral for n-alkanes, dihedral energy changes in n-alkanes upon encapsulation inside capsular-assembly, CNT-alkane contributions to the capsular assembly, CNT-alkane vdw interactions and CNT-CNT vdw interactions.