Table 1. Optimized Parametersa for All Structures Table 1. Optimized Parametersa for All Structures Table 1. Optimized Parametersa for All Structures Table 1. Optimized Parametersa for All Structures Table 1. Optimized Parametersa for All Structures Table 1. Optimized Parametersa for All Structures Table 1. Optimized Parametersa for All Structures Table 1. Optimized Parametersa for All Structures
Molecule C-X Complex X-C(CO) X-C-O Complex X-C(CO) X-C-O
CNT 1.45 CNT-d 1.136 169 CNT-p 3.252 96
SCNT 1.811 SCNT-d 3.365 173 SCNT-p 4.035 162
NCNT 1.467 NCNT-d 1.439 136 NCNT-p 2.285 101
BCNT 1.560 BCNT-d 1.570 177 BCNT-p 1.952 71
aBond lengths (C-X and X-C(CO)) in A° and bond angles (X-C-O) in degrees aBond lengths (C-X and X-C(CO)) in A° and bond angles (X-C-O) in degrees aBond lengths (C-X and X-C(CO)) in A° and bond angles (X-C-O) in degrees aBond lengths (C-X and X-C(CO)) in A° and bond angles (X-C-O) in degrees aBond lengths (C-X and X-C(CO)) in A° and bond angles (X-C-O) in degrees aBond lengths (C-X and X-C(CO)) in A° and bond angles (X-C-O) in degrees aBond lengths (C-X and X-C(CO)) in A° and bond angles (X-C-O) in degrees aBond lengths (C-X and X-C(CO)) in A° and bond angles (X-C-O) in degrees